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BDBM41036

E3L002092
Internal ID: BDB002092
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002092/BDB002092.sdf
Basic Properties
Compound ID
E3L002092
Internal ID
BDB002092
Molecular formula
C21H15ClN2O3S2
Molecular weight
442.949000
Exact mass
442.021262
XLogP
5.0802
TPSA
75.6000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1850.00000000 nM
2 activity record(s) imported
InChIKey
BGOWMRGDUSUEFJ-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)cc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O
Aliases
BDBM41036 (preferred) N-[(1Z)-3-[(5-chloro-2-methylphenyl)amino]-4-oxo-1,4-dihydronaphthalen-1-ylidene]thiophene-2-sulfonamide (source_name) BDBM41036 (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:BDBM41036 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41036 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID992599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cl)cc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002092/BDB002092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002092/BDB002092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002092/BDB002092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002092/BDB002092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002092/BDB002092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41036 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM41036 IC50 1850 nM Low DOI: 10.7270/Q2JS9NZB 1