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BDBM662966

E3L033543
Internal ID: BDB033543
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB033543/BDB033543.sdf
Basic Properties
Compound ID
E3L033543
Internal ID
BDB033543
Molecular formula
C29H26F4N4O2
Molecular weight
538.545000
Exact mass
538.199189
XLogP
7.0607
TPSA
64.1600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 0.67000000 nM
2 activity record(s) imported
InChIKey
OISTZKLYQBJTIE-OFZJYCOJSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CC2C(C1)C2(F)F
Aliases
BDBM662966 (preferred) (6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one (source_name) BDBM662966 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM662966 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM662966 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662966 Open - 10.7270/Q2445RSJ
PubChem CID171414140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CC2C(C1)C2(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033543/BDB033543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033543/BDB033543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033543/BDB033543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033543/BDB033543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033543/BDB033543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM662966 IC50 0.67 nM Very high DOI: 10.7270/Q2445RSJ 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM662966 IC50 3.54 nM Very high DOI: 10.7270/Q2445RSJ 1