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BDBM50571562

E3L060934
Internal ID: BDB060934
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060934/BDB060934.sdf
Basic Properties
Compound ID
E3L060934
Internal ID
BDB060934
Molecular formula
C31H42N4O2
Molecular weight
502.703000
Exact mass
502.330777
XLogP
7.8052
TPSA
64.5900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LDKVPEOVWHHRQR-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccn2c(NC(C)(C)CC(C)(C)C)c(CCc3ccc(OC(C)C)cc3)nc2c1
Aliases
BDBM50571562 (preferred) 7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571562 (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:BDBM50571562 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571562 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID164618850 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(CCc3ccc(OC(C)C)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060934/BDB060934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060934/BDB060934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060934/BDB060934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060934/BDB060934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060934/BDB060934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571562 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1