< Back to small molecule database

BDBM50441834

E3L056369
Internal ID: BDB056369
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056369/BDB056369.sdf
Basic Properties
Compound ID
E3L056369
Internal ID
BDB056369
Molecular formula
C32H31BrN4O4
Molecular weight
615.528000
Exact mass
614.152868
XLogP
4.8972
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 6.00000000 nM
4 activity record(s) imported
InChIKey
VEPLHDWLOOVFAN-FNZWTVRRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM50441834 (preferred) (2S)-N-[(3S)-1-benzoyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441834 (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:BDBM50441834 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441834 Open - 10.7270/Q2W097X3; 10.1021/jm400732v PMID: 24093940
PubChem CID72711249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056369/BDB056369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056369/BDB056369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056369/BDB056369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056369/BDB056369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056369/BDB056369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441834 IC50 6 nM Very high DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441834 IC50 24770 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441834 IC50 24800 nM Low DOI: 10.1021/jm400732v
PMID: 24093940 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441834 IC50 6 nM Very high DOI: 10.7270/Q2W097X3 1