Target Poor or Non Binder(s) Information
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T54065 | Target Info | |||
| Target Name | Bacterial Phosphoshikimate1-carboxyvinyltransferase (Bact aroA) | ||||
| Synonyms |
aroA of Escherichia coli; EPSPS of Escherichia coli; EPSP synthase of Escherichia coli; 5-enolpyruvylshikimate-3-phosphate synthase of Escherichia coli
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| Target Type | Literature-reported Target | ||||
| Gene Name | Bact aroA | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Poor Binders of This Target (in total, 9 binders) | Download | Top | |||
|---|---|---|---|---|---|
| Compound Name |
N-Methyl-N-(phosphonomethyl)glycine
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Investigative | Compound Info | ||
| Synonyms |
Methyl Glyphosate; Glyphosate-N-methyl; n-methylglyphosate; 2-[methyl(phosphonomethyl)amino]acetic acid; Glycine, N-methyl-N-(phosphonomethyl)-; CHEMBL97756; 2-(methyl(phosphonomethyl)amino)acetic acid; n-methyl-glyphosate; SCHEMBL126893; GLY008; CTK0J4781; DTXSID80337285; N-phosphonomethyl-N-methyl-glycine; ZINC2568870; BDBM50281354; N-(phosphonomethyl)-N-methyl-glycine; STK091124; AKOS003600213; N- (phosphonomethyl)-N-methyl-glycine; (Methyl-phosphonomethyl-amino)-acetic acid; [Methyl(phosphonomethyl)amino]acetic acid #; FT-0671801; J-015573; Acetic acid, 2-(N-methyl-N-phosphonatomethyl)amino-
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| Activity |
Ki = 78000 nM
|
[1] | |||
| Compound Name |
3-Amino-4-phosphono-butyric acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL98402; 3-amino-4-phosphonobutanoic acid; BDBM50281356
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| Activity |
IC50 ~ 80000 nM
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[1] | |||
| Compound Name |
N-(1-Phosphonoethyl)glycine
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL330434; 2-(1-phosphonoethylamino)acetic acid; SCHEMBL11411525; CTK3D0912; DTXSID90658317; Glycine, N-(1-phosphonoethyl)-; BDBM50281350; (1-Phosphono-ethylamino)-acetic acid
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| Activity |
IC50 ~ 80000 nM
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[1] | |||
| Compound Name |
2-(Phosphonomethyl-amino)-propionic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL98731; SCHEMBL523329; BDBM50281347; 2-(phosphonomethylamino)propanoic acid
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| Activity |
IC50 ~ 80000 nM
|
[1] | |||
| Compound Name |
Disodium;[3-carboxy-5-[hydroxy(oxido)phosphoryl]oxyphenyl] hydrogen phosphate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL314675
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| Activity |
IC50 = 85000 nM
|
[2] | |||
| Compound Name |
(3R,4S,5R)-5-Amino-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
5-Aminoshikimate-3-phosphate; 5-Asmp; CHEMBL319727; DTXSID70928944; 5-Amino-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
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| Activity |
Ki = 85000 nM
|
[3] | |||
| Compound Name |
Trisodium;(3R,4R,5R)-5-(carboxylatomethoxy)-4-hydroxy-3-[hydroxy(oxido)phosphoryl]oxycyclohexene-1-carboxylate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL88396
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| Activity |
IC50 = 100000 nM
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[2] | |||
| Compound Name |
Trisodium;(3R,4S,5R)-5-(carboxylatomethoxy)-4-hydroxy-3-[hydroxy(oxido)phosphoryl]oxycyclohexene-1-carboxylate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL287334
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| Activity |
IC50 = 100000 nM
|
[4] | |||
| Compound Name |
Trisodium;(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-[hydroxy(oxido)phosphoryl]oxycyclohexene-1-carboxylate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL33426
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| Activity |
IC50 = 180000 nM
|
[4] | |||
| Click to Show/Hide the Information of All Poor Binders | |||||
| Non Binders of This Target (in total, 28 non binders) | Download | Top | |||
|---|---|---|---|---|---|
| Compound Name |
2-(3-Carboxy-5-dicarboxymethoxy-phenoxy)-malonic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL329115; BDBM50283582
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| Activity |
IC50 = 210000 nM
|
[2] | |||
| Compound Name |
N-{[Hydroxy(oxo)phosphaniumyl]methyl}glycine
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL98752; N-hydroxyphosphinylmethylglycine; SCHEMBL9627173; CTK2G2552; DTXSID60542638; Glycine, N-[(hydroxyphosphinyl)methyl]-; (carboxymethylamino)methyl-hydroxy-oxophosphanium; 2-(((Hydroxyhydrophosphoryl)methyl)amino)acetic acid
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| Activity |
IC50 = 700000 nM
|
[1] | |||
| Compound Name |
Trisodium;3-(carboxylatomethoxy)-5-[hydroxy(oxido)phosphoryl]oxybenzoate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL89899
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| Activity |
IC50 = 1400000 nM
|
[2] | |||
| Compound Name |
Sodium;3-(carboxymethoxy)-5-(dicarboxymethoxy)benzoate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL1627002
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| Activity |
IC50 = 2000000 nM
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[2] | |||
| Compound Name |
Disodium;[3-carboxy-5-[[hydroxy(oxido)phosphoryl]methyl]phenyl]methyl-hydroxyphosphinate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL88887
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| Activity |
IC50 = 3000000 nM
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[2] | |||
| Compound Name |
Disodium;3-[hydroxy(oxido)phosphoryl]oxycyclohexene-1-carboxylate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL284334
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| Activity |
IC50 = 7500000 nM
|
[4] | |||
| Compound Name |
Disodium;(3-carboxy-5-oxidophenyl) hydrogen phosphate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL88227
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| Activity |
IC50 = 7900000 nM
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[2] | |||
| Compound Name |
Sodium;3-hydroxy-5-phosphonooxybenzoate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL1627012
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| Activity |
IC50 = 7900000 nM
|
[5] | |||
| Compound Name |
Disodium;3-(carboxylatomethoxy)-5-phosphonobenzoate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL88094
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| Activity |
IC50 = 10000000 nM
|
[2] | |||
| Compound Name |
Disodium;3-(carboxylatomethoxy)-5-(phosphonomethyl)benzoate
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|
Investigative | Compound Info | ||
| Synonyms |
CHEMBL1627003
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| Activity |
IC50 = 10000000 nM
|
[2] | |||
| Compound Name |
Sodium;3-(dicarboxymethoxy)-5-hydroxybenzoate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL89228
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| Activity |
IC50 = 10000000 nM
|
[2] | |||
| Compound Name |
(3R,4S,5R)-3,4-Dihydroxy-5-(oxalyl-amino)-cyclohex-1-enecarboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL99150; BDBM50281346
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| Activity |
IC50 > 10000000 nM
|
[6] | |||
| Compound Name |
2-(3-Carboxy-5-hydroxy-phenoxy)-malonic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL94845; BDBM50288342
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| Activity |
IC50 = 10000000 nM
|
[5] | |||
| Compound Name |
2-(3-Carboxy-cyclohex-2-enyloxy)-malonic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL32219; BDBM50281987
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| Activity |
IC50 = 15000000 nM
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[4] | |||
| Compound Name |
2-(5-Carboxy-2-hydroxy-phenyl)-2-hydroxy-malonic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL95449; BDBM50288338
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| Activity |
IC50 = 20000000 nM
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[5] | |||
| Compound Name |
3-Phosphonobenzoic acid
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Investigative | Compound Info | ||
| Synonyms |
3-CARBOXYPHENYLPHOSPHONIC ACID; 3-Phosphono-benzoic acid; NSC666474; Benzoic acid,3-phosphono-; CHEMBL97210; Benzoic acid, 3-phosphono-; 3-CARBOXYPHENYLPHOSPHONICACID; m-phosphonobenzoic acid; SCHEMBL562694; CTK4C5999; DTXSID80325127; ZINC1600851; 3-Phosphonobenzoic Acid, >/=98%; BDBM50288343; MFCD00159422; NSC408732; AKOS017344926; MCULE-9754483549; NSC-408732; NSC-666474; P2458
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| Activity |
IC50 = 50000000 nM
|
[5] | |||
| Compound Name |
1-Phosphonomethyl-1H-pyrrole-2-carboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL97622; BDBM50288341
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| Activity |
IC50 = 50000000 nM
|
[5] | |||
| Compound Name |
6-Phosphonopicolinic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL95314; BDBM50288337; 6-Phosphono-pyridine-2-carboxylic acid
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| Activity |
IC50 = 50000000 nM
|
[5] | |||
| Compound Name |
Sodium;3-hydroxy-5-(phosphonomethyl)benzoate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL89190
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| Activity |
IC50 > 80000000 nM
|
[2] | |||
| Compound Name |
3-Phosphonomethylene-cyclohex-1-enecarboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL33140; BDBM50281986
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| Activity |
IC50 > 90000000 nM
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[4] | |||
| Compound Name |
2-(3-Carboxy-cyclohex-2-enyl)-malonic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL33336; BDBM50281996
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| Activity |
IC50 > 90000000 nM
|
[4] | |||
| Compound Name |
Shikimic acid
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Investigative | Compound Info | ||
| Synonyms |
shikimate; (-)-Shikimic acid; L-Shikimic acid; (3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid; (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID; CCRIS 7681; 1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)-; HSDB 3537; (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid; UNII-29MS2WI2NU; 3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid; Bracken fern toxic component; 29MS2WI2NU; 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))-; CHEMBL290345; 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid; [3R-(3alpha,4alpha,5beta)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid; (3R,4S,5R)-(-)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid; MFCD00066278; 3R,4S,5R-trihydroxy-1-cyclohexene-1-carboxylic acid; (4S,3R,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylic acid; SMR001306700; (-)-Shikimate; SR-01000632403; EINECS 205-334-2; NSC 59257; Skikimate; Shicimic Acid; L-Shikimate; Spectrum_001232; SpecPlus_000488; Spectrum2_001508; Spectrum3_001541; Spectrum4_001853; Spectrum5_000386; 1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-; Shikimic acid, >=99%; bmse000114; EC 205-334-2; SCHEMBL43377; BSPBio_002982; KBioGR_002287; KBioSS_001712; MLS002207031; MLS004256600; DivK1c_006584; SPECTRUM1502256; L-(-)-SHIKIMIC ACID; SPBio_001555; MEGxp0_001939; DTXSID4032039; KBio1_001528; KBio2_001712; KBio2_004280; KBio2_006848; KBio3_002482; KS-00000EYL; Shikimic acid, analytical standard; HY-N0130; ZINC3860720; BDBM50281998; CCG-38884; CS0026; SBB012371; AKOS004119897; AC-8010; EBD2197575; MCULE-9138847690; SDCCGMLS-0066740.P001; SMP1_000326; NCGC00142601-01; NCGC00142601-02; AS-13905; ST069316; AB0071582; CS-0007856; N1829; C00493; M-2736; 103690-EP2277898A2; 103690-EP2301911A1; 138S590; Q410830; Q-100148; SR-01000632403-1; SR-01000632403-4; SR-01000632403-5; (-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid; B1A53F8A-8664-405D-8370-A9785ADD2D0B; (3R,4S,5R)-(-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic Acid; 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)- (9CI); 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))
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| Activity |
IC50 > 90000000 nM
|
[4] | |||
| Compound Name |
3-Phosphonomethoxy-cyclohex-1-enecarboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL33866; BDBM50281991
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| Activity |
IC50 > 90000000 nM
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[4] | |||
| Compound Name |
(3Z)-3-(Phosphonomethylidene)cyclohexene-1-carboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL33300; BDBM50281997
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| Activity |
IC50 > 90000000 nM
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[4] | |||
| Compound Name |
Disodium;(3R,4R,5R)-5-(1-carboxylatoethenoxy)-3,4-dihydroxycyclohexene-1-carboxylate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL430544
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| Activity |
IC50 > 90000000 nM
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[4] | |||
| Compound Name |
5-Carboxymethoxy-3,4-dihydroxy-cyclohex-1-enecarboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL32446; BDBM50281345; (3R,4R,5R)-5-Carboxymethoxy-3,4-dihydroxy-cyclohex-1-enecarboxylic acid
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| Activity |
IC50 > 90000000 nM
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[6] | |||
| Compound Name |
Disodium;(3R,4R,5R)-3,4-dihydroxy-5-[2-[hydroxy(oxido)phosphoryl]acetyl]oxycyclohexene-1-carboxylate
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL285416
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| Activity |
IC50 > 90000000 nM
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[4] | |||
| Compound Name |
(3R,4R,5R)-5-(1-Carboxy-vinyloxy)-3,4-dihydroxy-cyclohex-1-enecarboxylic acid
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Investigative | Compound Info | ||
| Synonyms |
CHEMBL449405; BDBM50281342
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| Activity |
IC50 > 90000000 nM
|
[6] | |||
| Click to Show/Hide the Information of All Non Binders | |||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Synthesis & characterization of N-amino-glyphosate as a potent analog inhibitor of E. coli EPSP synthase.. Bioorg Med Chem Lett. 1993 Dec;3(12):2863-8. | ||||
| REF 2 | EPSP synthase inhibitor design IV. New aromatic substrate analogs and symmetrical inhibitors containing novel 3-phosphate mimics.. Bioorg Med Chem Lett. 1994 Nov 10;4(21):2605-8. | ||||
| REF 3 | Design & synthesis of a novel EPSP synthase inhibitor based on its ternary complex with shikimate-3-phosphate and glyphosate. Bioorg Med Chem Lett. 1992 Nov;2(11):1435-40. | ||||
| REF 4 | EPSP synthase inhibitor design II. The importance of the 3-phosphate group for ligand binding at the shikimate-3-phosphate site & the identification of 3-malonate ethers as novel 3-phosphate mimics.. Bioorg Med Chem Lett. 1993 Jul;3(7):1435-40. | ||||
| REF 5 | New simplified inhibitors of EPSP synthase: The importance of ring size for recognition at the shikimate 3-phosphate site. Bioorg Med Chem Lett. 1996 Dec 3;6(23):2853-8. | ||||
| REF 6 | EPSP synthase inhibitor deisgn III. Synthesis & evaluation of a new 5-oxamic acid analog of EPSP which incorporates a malonate ether as a 3-phosphate mimic. Bioorg Med Chem Lett. 1993 Dec;3(12):2857-62. | ||||
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