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BDBM40956

E3L002087
Internal ID: BDB002087
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002087/BDB002087.sdf
Basic Properties
Compound ID
E3L002087
Internal ID
BDB002087
Molecular formula
C23H21ClN4O3
Molecular weight
436.899000
Exact mass
436.130218
XLogP
4.1474
TPSA
105.3800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 7040.00000000 nM
2 activity record(s) imported
InChIKey
FWNRLNIZKQWZFW-UHFFFAOYSA-N
SMILES
N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1
Aliases
BDBM40956 (preferred) 1-[2-[4-[(4-Chlorophenyl)methoxy]phenyl]-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxamide (source_name) BDBM40956 (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:BDBM40956 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40956 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID664100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002087/BDB002087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002087/BDB002087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002087/BDB002087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002087/BDB002087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002087/BDB002087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40956 EC50 7040 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40956 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1