TTD_Target_ID	Target_Name	TTD_Drug_ID	Drug_Name	Drug_Highest_Status	Drug_PubchemID	Molecular_Formula	Molecular_Weight	Canonical_SMILES	Activity	Binder_Type
T72835	E-selectin	B0SE2P	N-(4-Chlorophenyl)-4-(4-methylphenyl)sulfanylthieno[2,3-c]pyridine-2-carboxamide	Investigative	9953413	C21H15ClN2OS2	410.9	CC1=CC=C(C=C1)SC2=C3C=C(SC3=CN=C2)C(=O)NC4=CC=C(C=C4)Cl	IC50 ~ 100000 nM	Poor binder
T72835	E-selectin	B2XPW5	(5-{2-[4-(3,4,5-Trihydroxy-phenyl)-butyrylamino]-phenyl}-thiophen-2-yl)-acetic acid	Investigative	16116165	C22H21NO6S	427.5	C1=CC=C(C(=C1)C2=CC=C(S2)CC(=O)O)NC(=O)CCCC3=CC(=C(C(=C3)O)O)O	IC50 = 52400 nM	Poor binder
T72835	E-selectin	B3I8UC	5-[(2R,4S)-2-[[(2S,3R)-1-Ethoxy-1-oxo-3-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid	Investigative	44325824	C22H36N2O12	520.5	CCOC(=O)[C@H]([C@@H](C)O[C@H]1C(C([C@@H]([C@@H](O1)C)O)O)O)NC(=O)[C@H]2C[C@@H](CN2C(=O)CCCC(=O)O)O	IC50 = 100000 nM	Poor binder
T72835	E-selectin	B3S7EU	(2S)-3-Cyclohexyl-2-[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid	Investigative	71717225	C27H46O13	578.6	C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)O)O)O)O	IC50 = 80000 nM	Poor binder
T72835	E-selectin	B4OYG8	6-Ethylthieno[2,3-d]pyrimidin-4(3H)-one	Investigative	645569	C8H8N2OS	180.23	CCC1=CC2=C(S1)N=CNC2=O	IC50 ~ 100000 nM	Poor binder
T72835	E-selectin	B5QM6W	(4R)-5-(Methylamino)-5-oxo-4-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid	Investigative	118719306	C45H85N3O10	828.2	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NC	IC50 ~ 100000 nM	Poor binder
T72835	E-selectin	B6CHP1	4-Benzylsulfanyl-6-ethylthieno[2,3-d]pyrimidine	Investigative	962611	C15H14N2S2	286.4	CCC1=CC2=C(S1)N=CN=C2SCC3=CC=CC=C3	IC50 = 95000 nM	Poor binder
T72835	E-selectin	B72FDG	4-[5-[4-[(E)-2-(Hexadecylcarbamoyl)vinyl]phenyl]-1H-imidazole-4-yl]cinnamic acid	Investigative	10886395	C37H49N3O3	583.8	CCCCCCCCCCCCCCCCNC(=O)/C=C/C1=CC=C(C=C1)C2=C(NC=N2)C3=CC=C(C=C3)/C=C/C(=O)O	IC50 ~ 100000 nM	Poor binder
T72835	E-selectin	B7QB4T	Sialyl-Lewis X	Investigative	643990	C31H52N2O23	820.7	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O	IC50 = 134200 nM	Poor binder
T72835	E-selectin	B7ZO8Q	Chembl410026	Investigative	90664206	C52H71N2NaO24	1131.1	C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@H]([C@H]2O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O[C@@]4(C[C@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)CO)OCCCC5=CC=CC(=C5)CCCO)NC(=O)C6=CC7=CC=CC=C7C=C6)O)O)O.[Na+]	IC50 = 200000 nM	Poor binder
T72835	E-selectin	B8PYW3	{2''-[3-(3,4,5-Trihydroxy-phenyl)-propionylamino]-biphenyl-3-yl}-acetic acid	Investigative	16116040	C23H21NO6	407.4	C1=CC=C(C(=C1)C2=CC=CC(=C2)CC(=O)O)NC(=O)CCC3=CC(=C(C(=C3)O)O)O	IC50 = 85400 nM	Poor binder
T72835	E-selectin	BC6O2X	5-[(2S,4R)-2-[[(2S,3R)-1-Ethoxy-1-oxo-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid	Investigative	44325830	C22H36N2O12	520.5	CCOC(=O)[C@H]([C@@H](C)O[C@@H]1C(C([C@@H]([C@@H](O1)C)O)O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)CCCC(=O)O)O	IC50 = 100000 nM	Poor binder
T72835	E-selectin	BD2VH1	(4S)-5-(Methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid	Investigative	118719304	C45H85N3O10	828.2	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC	IC50 ~ 100000 nM	Poor binder
T72835	E-selectin	BE2IL1	(5-{2-[(3',4',5'-Trihydroxy-biphenyl-2-carbonyl)-amino]-phenyl}-thiophen-2-yl)-acetic acid	Investigative	16116559	C25H19NO6S	461.5	C1=CC=C(C(=C1)C2=CC(=C(C(=C2)O)O)O)C(=O)NC3=CC=CC=C3C4=CC=C(S4)CC(=O)O	IC50 = 113700 nM	Poor binder
T72835	E-selectin	BE98DA	5-[(2S,3R,4S)-2-[[(2S,3R)-1-Ethoxy-1-oxo-3-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]carbamoyl]-3,4-dihydroxypyrrolidin-1-yl]-5-oxopentanoic acid	Investigative	44325784	C22H36N2O13	536.5	CCOC(=O)[C@H]([C@@H](C)O[C@H]1C(C([C@@H]([C@@H](O1)C)O)O)O)NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)CCCC(=O)O)O)O	IC50 = 50000 nM	Poor binder
T72835	E-selectin	BFON13	(2R)-2-[(2S,3R,4S,5S,6R)-3,5-Dibenzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid	Investigative	118714545	C41H46O19	842.8	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C(=O)OC)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OC(=O)C3=CC=CC=C3)O[C@H](CC4=CC=CC=C4)C(=O)O)OC(=O)C5=CC=CC=C5)C(=O)OC)O)O)O	IC50 = 140000 nM	Poor binder
T72835	E-selectin	BGRP86	5-{2-[(2''3'',4''-Hydroxy-biphenyl-3-carbonyl)-amino]-phenyl}-thiophene-2-carboxylic acid	Investigative	44420657	C24H17NO6S	447.5	C1=CC=C(C(=C1)C2=CC=C(S2)C(=O)O)NC(=O)C3=CC=CC(=C3)C4=C(C(=C(C=C4)O)O)O	IC50 = 61400 nM	Poor binder
T72835	E-selectin	BLPY91	Chembl266073	Investigative	90664197	C90H120N4Na2O46	2039.9	C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@H]([C@H]2O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O[C@@]4(C[C@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)CO)OCCC5=CC(=CC=C5)CCO[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O[C@]8(C[C@@H]([C@@H]([C@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@H](O9)C)O)O)O)NC(=O)C1=CC2=CC=CC=C2C=C1)NC(=O)C1=CC2=CC=CC=C2C=C1)O)O)O.[Na+].[Na+]	IC50 = 60000 nM	Poor binder
T72835	E-selectin	BNVJ29	(2R)-2-[(2S,3R,4S,5S,6R)-3,5-Dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid	Investigative	118714547	C45H54O19	898.9	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C(=O)OC(C)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OC(=O)C3=CC=CC=C3)O[C@H](CC4=CC=CC=C4)C(=O)O)OC(=O)C5=CC=CC=C5)C(=O)OC(C)C)O)O)O	IC50 = 76000 nM	Poor binder
T72835	E-selectin	BO5HC1	Sodium;(2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-2-[(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5S,6S)-2-ethoxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Investigative	73352890	C48H69N2NaO28	1145	CCO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O[C@@]4(C[C@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C6=CC7=CC=CC=C7C=C6)O.[Na+]	IC50 = 80000 nM	Poor binder
T72835	E-selectin	BP6A2H	Sodium;(2S)-3-cyclohexyl-2-[(2S,3S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxypropanoate	Investigative	70689898	C27H45NaO15	632.6	C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](CCO[C@H]2CO)O[C@H]3[C@H](C([C@H]([C@@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)[O-])O)O)O)O.[Na+]	IC50 = 51000 nM	Poor binder
T72835	E-selectin	BR5K1O	(5-{2-[3-(2,3,4-Trihydroxy-phenyl)-acryloylamino]-phenyl}-thiophen-2-yl)-acetic acid	Investigative	16116556	C21H17NO6S	411.4	C1=CC=C(C(=C1)C2=CC=C(S2)CC(=O)O)NC(=O)/C=C/C3=C(C(=C(C=C3)O)O)O	IC50 = 57200 nM	Poor binder
T72835	E-selectin	BT4IW9	(5-{2-[(2',3',4'-Trihydroxy-biphenyl-3-carbonyl)-amino]-phenyl}-thiophen-2-yl)-acetic acid	Investigative	16116557	C25H19NO6S	461.5	C1=CC=C(C(=C1)C2=CC=C(S2)CC(=O)O)NC(=O)C3=CC=CC(=C3)C4=C(C(=C(C=C4)O)O)O	IC50 = 132000 nM	Poor binder
T72835	E-selectin	BX74BF	3-[(2S,5R)-3,6-Dioxo-7-(2-tetradecyl-hexadecyl)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxymethyl)-[1,4,7]thiadiazecan-2-yl]-propionic acid	Investigative	90664265	C47H88N2O10S	873.3	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN1CCCS[C@H](C(=O)N[C@@H](C1=O)CO[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)CCC(=O)O	IC50 ~ 100000 nM	Poor binder
T72835	E-selectin	BY95SH	Sodium; (R)-3-cyclohexyl-2-{3,5-dihydroxy-2-hydroxymethyl-6-[2-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-cyclohexyloxy]-tetrahydro-pyran-4-yloxy}-propionate	Investigative	90664151	C27H45NaO13	600.6	C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)[O-])O)O)O)O.[Na+]	IC50 = 80000 nM	Poor binder
T72835	E-selectin	BYW14R	4-Methylcarbamoyl-4-[(R)-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-(2-undecyl-tridecanoylamino)-propionylamino]-butyric acid	Investigative	44356343	C39H73N3O10	744	CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)N[C@H](COC1C(C(C(C(O1)C)O)O)O)C(=O)NC(CCC(=O)O)C(=O)NC	IC50 = 160000 nM	Poor binder