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BDBM83910

E3L003648
Internal ID: BDB003648
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003648/BDB003648.sdf
Basic Properties
Compound ID
E3L003648
Internal ID
BDB003648
Molecular formula
C27H22Cl2N4O3
Molecular weight
521.404000
Exact mass
520.106896
XLogP
5.4540
TPSA
95.8100
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 13300.00000000 nM
2 activity record(s) imported
InChIKey
AWWHQHAMRCRVST-UHFFFAOYSA-N
SMILES
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
Aliases
BDBM83910 (preferred) 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxidanylidene-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (source_name) BDBM83910 (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:BDBM83910 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83910 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID19580185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003648/BDB003648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003648/BDB003648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003648/BDB003648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003648/BDB003648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003648/BDB003648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83910 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83910 IC50 13300 nM Low DOI: 10.7270/Q2JS9NZB 1