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BDBM78891

E3L003489
Internal ID: BDB003489
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003489/BDB003489.sdf
Basic Properties
Compound ID
E3L003489
Internal ID
BDB003489
Molecular formula
C20H25F6N3
Molecular weight
421.429000
Exact mass
421.195267
XLogP
5.2360
TPSA
41.6200
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 74700.00000000 nM
2 activity record(s) imported
InChIKey
SLUMMLFVNUPJEW-KRWDZBQOSA-N
SMILES
NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Aliases
BDBM78891 (preferred) (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine (source_name) BDBM78891 (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:BDBM78891 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM78891 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16682602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003489/BDB003489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003489/BDB003489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003489/BDB003489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003489/BDB003489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003489/BDB003489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78891 IC50 74700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78891 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1