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BDBM83916

E3L003654
Internal ID: BDB003654
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003654/BDB003654.sdf
Basic Properties
Compound ID
E3L003654
Internal ID
BDB003654
Molecular formula
C22H18Cl2N4O3S
Molecular weight
489.384000
Exact mass
488.047667
XLogP
5.7243
TPSA
102.3000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 8980.00000000 nM
2 activity record(s) imported
InChIKey
SFJQHCIGMFBGNQ-UHFFFAOYSA-N
SMILES
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1
Aliases
BDBM83916 (preferred) 1-(4-Chloro-2-cyanophenyl)-3-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]urea (source_name) BDBM83916 (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:BDBM83916 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83916 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3878753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003654/BDB003654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003654/BDB003654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003654/BDB003654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003654/BDB003654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003654/BDB003654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83916 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83916 IC50 8980 nM Low DOI: 10.7270/Q2JS9NZB 1