< Back to small molecule database

BDBM239516

E3L011671
Internal ID: BDB011671
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011671/BDB011671.sdf
Basic Properties
Compound ID
E3L011671
Internal ID
BDB011671
Molecular formula
C33H34N4O5S
Molecular weight
598.725000
Exact mass
598.224991
XLogP
4.1856
TPSA
115.8900
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 204.00000000 nM
2 activity record(s) imported
InChIKey
OYOCBORPXQCJHB-ZTOMLWHTSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM239516 (preferred) (2S)-N-[(3S)-1-(4-acetylphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM239516 (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:BDBM239516 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239516 Open - 10.7270/Q2W097X3
PubChem CID118077055 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(S(=O)(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011671/BDB011671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011671/BDB011671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011671/BDB011671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011671/BDB011671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011671/BDB011671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM239516 IC50 29800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM239516 IC50 204 nM Moderate DOI: 10.7270/Q2W097X3 1