< Back to small molecule database

BDBM50571544

E3L060916
Internal ID: BDB060916
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060916/BDB060916.sdf
Basic Properties
Compound ID
E3L060916
Internal ID
BDB060916
Molecular formula
C29H31N5
Molecular weight
449.602000
Exact mass
449.257946
XLogP
6.7158
TPSA
58.0100
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 8020.00000000 nM
1 activity record(s) imported
InChIKey
JBADSYAFZBXNCZ-UHFFFAOYSA-N
SMILES
Cc1[nH]nc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12
Aliases
BDBM50571544 (preferred) N-cyclohexyl-7-(3-methyl-2H-indazol-6-yl)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571544 (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:BDBM50571544 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571544 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID164628006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]nc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060916/BDB060916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060916/BDB060916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060916/BDB060916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060916/BDB060916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060916/BDB060916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571544 IC50 8020 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1