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BDBM50571548

E3L060920
Internal ID: BDB060920
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060920/BDB060920.sdf
Basic Properties
Compound ID
E3L060920
Internal ID
BDB060920
Molecular formula
C31H36N4O2
Molecular weight
496.655000
Exact mass
496.283826
XLogP
6.7806
TPSA
64.5900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 8
Activity summary
IC50 unknown 923.00000000 nM
1 activity record(s) imported
InChIKey
HXJQDPCFXDGJBS-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50571548 (preferred) N-(1-adamantyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571548 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50571548 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571548 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID146524803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC23CC4CC(CC(C4)C2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060920/BDB060920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060920/BDB060920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060920/BDB060920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060920/BDB060920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060920/BDB060920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571548 IC50 923 nM Moderate DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1