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BDBM50571542

E3L060914
Internal ID: BDB060914
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060914/BDB060914.sdf
Basic Properties
Compound ID
E3L060914
Internal ID
BDB060914
Molecular formula
C30H34N4O
Molecular weight
466.629000
Exact mass
466.273262
XLogP
6.7720
TPSA
55.3600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 8
Activity summary
IC50 unknown 507.00000000 nM
1 activity record(s) imported
InChIKey
VKLALWPAQHCINZ-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccn2c(NC34CC5CC(CC(C5)C3)C4)c(CCc3ccccc3)nc2c1
Aliases
BDBM50571542 (preferred) N-(1-adamantyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571542 (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:BDBM50571542 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571542 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID146589044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccn2c(NC34CC5CC(CC(C5)C3)C4)c(CCc3ccccc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060914/BDB060914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060914/BDB060914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060914/BDB060914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060914/BDB060914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060914/BDB060914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571542 IC50 507 nM Moderate DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1