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BDBM78905

E3L003490
Internal ID: BDB003490
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003490/BDB003490.sdf
Basic Properties
Compound ID
E3L003490
Internal ID
BDB003490
Molecular formula
C30H33BrN4O2
Molecular weight
561.524000
Exact mass
560.178688
XLogP
4.7057
TPSA
57.1700
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
HQCFZNPEJFNWGY-FTJBHMTQSA-N
SMILES
COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
Aliases
BDBM78905 (preferred) 3-bromo-N-[2-[(3R,6S)-6-[(4-methoxyphenyl)methyl]-3-(phenylmethyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-4-methylbenzamide (source_name) BDBM78905 (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:BDBM78905 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM78905 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16745333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003490/BDB003490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003490/BDB003490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003490/BDB003490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003490/BDB003490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003490/BDB003490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78905 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM78905 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1