< Back to small molecule database

BDBM243166

E3L011999
Internal ID: BDB011999
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011999/BDB011999.sdf
Basic Properties
Compound ID
E3L011999
Internal ID
BDB011999
Molecular formula
C30H28BrN5O5
Molecular weight
618.488000
Exact mass
617.127381
XLogP
4.0792
TPSA
124.8500
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
VVIQSBJMQJDHMV-XDHUDOTRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3cc(Br)ccc23)C1=O
Aliases
BDBM243166 (preferred) (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM243166 (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:BDBM243166 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243166 Open - 10.7270/Q2W097X3
PubChem CID118077208 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)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011999/BDB011999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011999/BDB011999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011999/BDB011999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011999/BDB011999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011999/BDB011999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243166 IC50 49 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243166 IC50 50300 nM Low DOI: 10.7270/Q2W097X3 1