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BDBM662974

E3L033551
Internal ID: BDB033551
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB033551/BDB033551.sdf
Basic Properties
Compound ID
E3L033551
Internal ID
BDB033551
Molecular formula
C33H34F2N4O3
Molecular weight
572.656000
Exact mass
572.259897
XLogP
7.1487
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
42 / 9
Activity summary
IC50 unknown 3.13000000 nM
2 activity record(s) imported
InChIKey
MSDYJZMQGKWYMG-FVZWOYGGSA-N
SMILES
COC12CCC(n3c([C@@H]4C[C@@H]5C[C@@H]5C(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2
Aliases
BDBM662974 (preferred) (1S,4S,6S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one (source_name) BDBM662974 (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:BDBM662974 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM662974 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662974 Open - 10.7270/Q2445RSJ
PubChem CID171414168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC12CCC(n3c([C@@H]4C[C@@H]5C[C@@H]5C(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033551/BDB033551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033551/BDB033551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033551/BDB033551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033551/BDB033551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033551/BDB033551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM662974 IC50 3.13 nM Very high DOI: 10.7270/Q2445RSJ 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM662974 IC50 4.08 nM Very high DOI: 10.7270/Q2445RSJ 1