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BDBM50571545

E3L060917
Internal ID: BDB060917
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060917/BDB060917.sdf
Basic Properties
Compound ID
E3L060917
Internal ID
BDB060917
Molecular formula
C29H30N4O
Molecular weight
450.586000
Exact mass
450.241962
XLogP
6.9807
TPSA
55.3600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BYPCCNYNZXFPIJ-UHFFFAOYSA-N
SMILES
Cc1noc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12
Aliases
BDBM50571545 (preferred) N-cyclohexyl-7-(3-methyl-1,2-benzoxazol-6-yl)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571545 (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:BDBM50571545 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571545 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID164615879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060917/BDB060917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060917/BDB060917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060917/BDB060917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060917/BDB060917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060917/BDB060917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571545 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1