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BDBM40315

E3L001988
Internal ID: BDB001988
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001988/BDB001988.sdf
Basic Properties
Compound ID
E3L001988
Internal ID
BDB001988
Molecular formula
C23H16N4O2S2
Molecular weight
444.541000
Exact mass
444.071468
XLogP
5.8575
TPSA
86.8800
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 8210.00000000 nM
2 activity record(s) imported
InChIKey
ALZVAGBHXQHAIA-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cccs4)cc3[nH]2)cc1)c1cccs1
Aliases
BDBM40315 (preferred) N-[4-[6-(thiophene-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]thiophene-2-carboxamide (source_name) BDBM40315 (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:BDBM40315 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40315 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1160447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cccs4)cc3[nH]2)cc1)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001988/BDB001988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001988/BDB001988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001988/BDB001988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001988/BDB001988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001988/BDB001988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40315 IC50 8210 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40315 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1