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BDBM83965

E3L003702
Internal ID: BDB003702
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003702/BDB003702.sdf
Basic Properties
Compound ID
E3L003702
Internal ID
BDB003702
Molecular formula
C20H17ClF3N3O3S
Molecular weight
471.888000
Exact mass
471.063125
XLogP
4.2588
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 33600.00000000 nM
2 activity record(s) imported
InChIKey
OXJCJYGIYPYOFK-UHFFFAOYSA-N
SMILES
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC1Sc2ccccc2NC1=O
Aliases
BDBM83965 (preferred) N-[2-[[4-chloranyl-3-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl]-N-methyl-2-(3-oxidanylidene-4H-1,4-benzothiazin-2-yl)ethanamide (source_name) BDBM83965 (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:BDBM83965 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83965 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID17508241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC1Sc2ccccc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003702/BDB003702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003702/BDB003702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003702/BDB003702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003702/BDB003702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003702/BDB003702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83965 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83965 IC50 33600 nM Low DOI: 10.7270/Q2JS9NZB 1