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Birinapant

E3L045346
Internal ID: BDB045346
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490 Dock with Q96CA5
Structure
/e3_file/ligand_db/generated/BDB045346/BDB045346.sdf
Basic Properties
Compound ID
E3L045346
Internal ID
BDB045346
Molecular formula
C42H56F2N8O6
Molecular weight
806.956000
Exact mass
806.429088
XLogP
2.6084
TPSA
194.9200
HBA / HBD
8 / 8
Rotatable bonds
15
Heavy atoms / rings
58 / 6
Activity summary
Kd unknown 1.00000000 nM
5 activity record(s) imported
InChIKey
PKWRMUKBEYJEIX-DXXQBUJASA-N
SMILES
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
Aliases
BDBM50071920 (preferred) Birinapant (source_name) BDBM50071920 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50071920 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50071920 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50071920 medium
; target=Baculoviral IAP repeat-containing protein 2
Q96CA5 BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344
Baculoviral IAP repeat-containing protein 7		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50071920 medium
; target=Baculoviral IAP repeat-containing protein 7
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50071920 Open - 10.1021/acs.jmedchem.8b01668; 10.1021/jm501482t PMID: 30676015; 25584393
PubChem CID49836020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045346/BDB045346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045346/BDB045346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045346/BDB045346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045346/BDB045346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045346/BDB045346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50071920 IC50 50 nM High DOI: 10.1021/jm501482t
PMID: 25584393 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50071920 Kd 1 nM Very high DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50071920 Kd 36 nM High DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1
Baculoviral IAP repeat-containing protein 7
Q96CA5
E3 ligase component 		BindingDB:BDBM50071920 Kd 1 nM Very high DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50071920 Kd 50 nM High DOI: 10.1021/acs.jmedchem.8b01668
PMID: 30676015 		1