Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84780 | Target Info | |||
| Target Name | Cellular inhibitor of apoptosis 1 (BIRC2) | ||||
| Synonyms | hIAP2; hIAP-2; TNFR2TRAFsignaling complex protein 2; TNFR2-TRAF-signaling complex protein 2; RNF48; RING-type E3 ubiquitin transferase BIRC2; RING finger protein 48; MIHB; Inhibitor of apoptosis protein 2; IAP2; IAP homolog B; CIAP1; C-IAP1; Baculoviral IAP repeatcontaining protein 2; Baculoviral IAP repeat-containing protein 2; API1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BIRC2 | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate | Ligand Info | |||
| Canonical SMILES | CC(C(=O)NC(C(=O)N1CC2=C(CC1C(=O)NC3CCCC4=CC=CC=C34)C=CC(=C2)OCCOCCOCCOCCOCCOC(=O)N5CCCC(C5)N6C(=C(C(=N6)C7=CC=C(C=C7)OC8=C(C=C(C=C8)F)F)C(=O)N)N)C(C)(C)C)NC | ||||
| InChI | 1S/C62H79F2N9O12/c1-39(67-5)58(75)69-55(62(2,3)4)60(77)72-37-43-34-47(21-17-42(43)35-51(72)59(76)68-50-14-8-11-40-10-6-7-13-48(40)50)83-32-30-81-28-26-79-24-25-80-27-29-82-31-33-84-61(78)71-23-9-12-45(38-71)73-56(65)53(57(66)74)54(70-73)41-15-19-46(20-16-41)85-52-22-18-44(63)36-49(52)64/h6-7,10,13,15-22,34,36,39,45,50-51,55,67H,8-9,11-12,14,23-33,35,37-38,65H2,1-5H3,(H2,66,74)(H,68,76)(H,69,75)/t39-,45+,50+,51-,55+/m0/s1 | ||||
| InChIKey | ZYNKGHHFEDYPKB-HQBWEIPVSA-N | ||||
| PubChem Compound ID | 154585685 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6W74 Structure of cIAP with compound 15 | ||||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [1] |
| PDB Sequence |
MQTHAARMRT
275 FMYWPSSVPV285 QPEQLASAGF295 YYVGRNDDVK305 CFCCDGGLRC315 WESGDDPWVE 325 HAKWFPRCEF335 LIRMKGQEFV345 DEIQGRY
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| PDB ID: 6W8I Ternary complex structure - BTK cIAP compound 15 | ||||||
| Method | X-ray diffraction | Resolution | 3.80 Å | Mutation | No | [2] |
| PDB Sequence |
SISNLSMQTH
269 AARMRTFMYW279 PSSVPVQPEQ289 LASAGFYYVG299 RNDDVKCFCC309 DGGLRCWESG 319 DDPWVEHAKW329 FPRCEFLIRM339 KGQEFVDEIQ349 GR
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles | ||||
| REF 2 | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles | ||||
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