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BDBM58367

E3L003027
Internal ID: BDB003027
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003027/BDB003027.sdf
Basic Properties
Compound ID
E3L003027
Internal ID
BDB003027
Molecular formula
C29H41ClNS+
Molecular weight
471.174000
Exact mass
470.264275
XLogP
9.2336
TPSA
0.0000
HBA / HBD
1 / 0
Rotatable bonds
13
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 11600.00000000 nM
2 activity record(s) imported
InChIKey
HLWMCPSTLLDCQY-UQQQWYQISA-N
SMILES
CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
Aliases
BDBM58367 (preferred) N-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-N,N-dimethylundecan-1-aminium (source_name) BDBM58367 (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:BDBM58367 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM58367 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID17573520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003027/BDB003027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003027/BDB003027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003027/BDB003027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003027/BDB003027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003027/BDB003027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM58367 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM58367 IC50 11600 nM Low DOI: 10.7270/Q2JS9NZB 1