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BDBM50571567

E3L060939
Internal ID: BDB060939
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060939/BDB060939.sdf
Basic Properties
Compound ID
E3L060939
Internal ID
BDB060939
Molecular formula
C25H30N4O3
Molecular weight
434.540000
Exact mass
434.231791
XLogP
5.2288
TPSA
73.8200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3510.00000000 nM
1 activity record(s) imported
InChIKey
RVEFPHKFXBBFEJ-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)C)cc1OC
Aliases
BDBM50571567 (preferred) 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-propan-2-ylimidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571567 (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:BDBM50571567 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571567 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID164613797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060939/BDB060939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060939/BDB060939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060939/BDB060939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060939/BDB060939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060939/BDB060939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571567 IC50 3510 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1