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BDBM50571535

E3L060907
Internal ID: BDB060907
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060907/BDB060907.sdf
Basic Properties
Compound ID
E3L060907
Internal ID
BDB060907
Molecular formula
C26H31N3O
Molecular weight
401.554000
Exact mass
401.246713
XLogP
6.0074
TPSA
38.5600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 7
Activity summary
IC50 unknown 16090.00000000 nM
1 activity record(s) imported
InChIKey
RYKPXQHBDCCJGF-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3cc(C)cc(C)n3c2NC23CC4CC(CC(C4)C2)C3)cc1
Aliases
BDBM50571535 (preferred) N-(1-adamantyl)-2-(4-methoxyphenyl)-5,7-dimethylimidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571535 (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:BDBM50571535 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571535 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID137410588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3cc(C)cc(C)n3c2NC23CC4CC(CC(C4)C2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060907/BDB060907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060907/BDB060907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060907/BDB060907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060907/BDB060907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060907/BDB060907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571535 IC50 16090 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1