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BDBM50393506

E3L054977
Internal ID: BDB054977
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054977/BDB054977.sdf
Basic Properties
Compound ID
E3L054977
Internal ID
BDB054977
Molecular formula
C40H48N6O4
Molecular weight
676.862000
Exact mass
676.373704
XLogP
4.3270
TPSA
126.6400
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
50 / 6
Activity summary
Ki unknown 7300.00000000 nM
6 activity record(s) imported
InChIKey
IUJKXMIDCSUDHI-NNHILTQISA-N
SMILES
CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Aliases
BDBM50393506 (preferred) BDBM50393506 (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:BDBM50393506 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:BDBM50393506 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:BDBM50393506 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50393506 Open - 10.1021/jm101505d PMID: 21443232
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054977/BDB054977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054977/BDB054977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054977/BDB054977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054977/BDB054977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054977/BDB054977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50393506 IC50 38900 nM Low DOI: 10.1021/jm101505d
PMID: 21443232 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50393506 Ki 7300 nM Low DOI: 10.1021/jm101505d
PMID: 21443232 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50393506 IC50 75000 nM Low DOI: 10.1021/jm101505d
PMID: 21443232 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50393506 Ki 20800 nM Low DOI: 10.1021/jm101505d
PMID: 21443232 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50393506 Ki 67300 nM Low DOI: 10.1021/jm101505d
PMID: 21443232 		2 source records