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BDBM50571557

E3L060929
Internal ID: BDB060929
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060929/BDB060929.sdf
Basic Properties
Compound ID
E3L060929
Internal ID
BDB060929
Molecular formula
C27H31ClN4O2
Molecular weight
479.024000
Exact mass
478.213554
XLogP
6.7979
TPSA
64.5900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 72.00000000 nM
3 activity record(s) imported
InChIKey
NZXSWCLCRDCHGN-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
Aliases
BDBM50571557 (preferred) 2-(3-Chloro-4-methoxyphenethyl)-N-cyclohexyl-7-(3,5-dimethylisoxazol-4-yl)imidazo[1,2-a]pyridin-3-amine (source_name) BDBM50571557 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50571557 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50571557 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571557 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID137409212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060929/BDB060929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060929/BDB060929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060929/BDB060929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060929/BDB060929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060929/BDB060929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571557 IC50 72 nM High DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571557 Kd 315 nM Moderate DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50571557 Kd 215 nM Moderate DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1