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BDBM50571543

E3L060915
Internal ID: BDB060915
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060915/BDB060915.sdf
Basic Properties
Compound ID
E3L060915
Internal ID
BDB060915
Molecular formula
C30H33N5O
Molecular weight
479.628000
Exact mass
479.268511
XLogP
6.5084
TPSA
61.6700
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 8120.00000000 nM
1 activity record(s) imported
InChIKey
GUDWWUZIYFALLN-UHFFFAOYSA-N
SMILES
CN1Cc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc2NC1=O
Aliases
BDBM50571543 (preferred) 6-[3-(Cyclohexylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-7-yl]-3-methyl-1,4-dihydroquinazolin-2-one (source_name) BDBM50571543 (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:BDBM50571543 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571543 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID137410595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060915/BDB060915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060915/BDB060915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060915/BDB060915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060915/BDB060915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060915/BDB060915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571543 IC50 8120 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1