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BDBM662967

E3L033544
Internal ID: BDB033544
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB033544/BDB033544.sdf
Basic Properties
Compound ID
E3L033544
Internal ID
BDB033544
Molecular formula
C31H32F2N4O3
Molecular weight
546.618000
Exact mass
546.244247
XLogP
6.8305
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 0.67000000 nM
2 activity record(s) imported
InChIKey
HPCJDXNTSDAQDE-DSJRWBPRSA-N
SMILES
COC1CCC(n2c([C@@H]3C[C@H]4C[C@H]4C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
Aliases
BDBM662967 (preferred) (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one (source_name) BDBM662967 (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:BDBM662967 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM662967 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662967 Open - 10.7270/Q2445RSJ
PubChem CID171414188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCC(n2c([C@@H]3C[C@H]4C[C@H]4C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033544/BDB033544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033544/BDB033544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033544/BDB033544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033544/BDB033544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033544/BDB033544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM662967 IC50 0.67 nM Very high DOI: 10.7270/Q2445RSJ 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM662967 IC50 2.88 nM Very high DOI: 10.7270/Q2445RSJ 1