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BDBM50571546

E3L060918
Internal ID: BDB060918
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060918/BDB060918.sdf
Basic Properties
Compound ID
E3L060918
Internal ID
BDB060918
Molecular formula
C28H36N4O
Molecular weight
444.623000
Exact mass
444.288912
XLogP
7.0180
TPSA
55.3600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1880.00000000 nM
1 activity record(s) imported
InChIKey
PYNAUZNWABLQQX-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccn2c(NC(C)(C)CC(C)(C)C)c(CCc3ccccc3)nc2c1
Aliases
BDBM50571546 (preferred) 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571546 (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:BDBM50571546 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571546 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID146524812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccn2c(NC(C)(C)CC(C)(C)C)c(CCc3ccccc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060918/BDB060918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060918/BDB060918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060918/BDB060918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060918/BDB060918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060918/BDB060918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571546 IC50 1880 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1