< Back to small molecule database

BDBM50974

E3L002949
Internal ID: BDB002949
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002949/BDB002949.sdf
Basic Properties
Compound ID
E3L002949
Internal ID
BDB002949
Molecular formula
C18H21ClN4O4
Molecular weight
392.843000
Exact mass
392.125133
XLogP
2.7224
TPSA
113.7000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
EC50 unknown 6870.00000000 nM
2 activity record(s) imported
InChIKey
DAKAUPBBGUNWPC-UHFFFAOYSA-N
SMILES
O=C(NN=CC1C=C(Cl)C=C([N+](=O)[O-])C1=O)NC12CC3CC(CC(C3)C1)C2
Aliases
BDBM50974 (preferred) BDBM50974 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50974 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50974 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN=CC1C=C(Cl)C=C([N+](=O)[O-])C1=O)NC12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002949/BDB002949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002949/BDB002949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002949/BDB002949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002949/BDB002949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002949/BDB002949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50974 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50974 EC50 6870 nM Low DOI: 10.7270/Q29C6VXX 1