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BDBM66946

E3L003277
Internal ID: BDB003277
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003277/BDB003277.sdf
Basic Properties
Compound ID
E3L003277
Internal ID
BDB003277
Molecular formula
C28H29FN4O3S2
Molecular weight
552.697000
Exact mass
552.166511
XLogP
4.7809
TPSA
73.8200
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 47900.00000000 nM
2 activity record(s) imported
InChIKey
OKTMFRKTDSCKQO-UHFFFAOYSA-N
SMILES
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1
Aliases
BDBM66946 (preferred) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoranyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (source_name) BDBM66946 (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:BDBM66946 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM66946 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24892080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003277/BDB003277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003277/BDB003277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003277/BDB003277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003277/BDB003277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003277/BDB003277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM66946 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM66946 IC50 47900 nM Low DOI: 10.7270/Q2JS9NZB 1