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BDBM79284

E3L003513
Internal ID: BDB003513
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003513/BDB003513.sdf
Basic Properties
Compound ID
E3L003513
Internal ID
BDB003513
Molecular formula
C31H29F3N4O2
Molecular weight
546.593000
Exact mass
546.224261
XLogP
6.3789
TPSA
69.7200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 71000.00000000 nM
2 activity record(s) imported
InChIKey
IOMIDDAFFJWMCK-NDEPHWFRSA-N
SMILES
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=N[C@H]1c1cccc(C(F)(F)F)c1
Aliases
BDBM79284 (preferred) methyl (4S)-1-benzyl-2-[2-(1H-indol-3-yl)ethylamino]-6-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (source_name) BDBM79284 (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:BDBM79284 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79284 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID135871451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=N[C@H]1c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003513/BDB003513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003513/BDB003513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003513/BDB003513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003513/BDB003513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003513/BDB003513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79284 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79284 IC50 71000 nM Low DOI: 10.7270/Q2JS9NZB 1