< Back to small molecule database

BDBM242674

E3L011830
Internal ID: BDB011830
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011830/BDB011830.sdf
Basic Properties
Compound ID
E3L011830
Internal ID
BDB011830
Molecular formula
C35H33F3N4O5
Molecular weight
646.666000
Exact mass
646.240305
XLogP
5.2698
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
URMJPEDUVJVTIM-KMRXNPHXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(OCC(F)(F)F)ccc3ccccc23)C1=O
Aliases
BDBM242674 (preferred) (2S)-N-[(3S)-1-(4-acetylbenzoyl)-4-oxo-5-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242674 (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:BDBM242674 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242674 Open - 10.7270/Q2W097X3
PubChem CID118076549 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(Cc2c(OCC(F)(F)F)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011830/BDB011830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011830/BDB011830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011830/BDB011830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011830/BDB011830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011830/BDB011830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242674 IC50 47000 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242674 IC50 32 nM High DOI: 10.7270/Q2W097X3 1