< Back to small molecule database

BDBM667886

E3L033628
Internal ID: BDB033628
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033628/BDB033628.sdf
Basic Properties
Compound ID
E3L033628
Internal ID
BDB033628
Molecular formula
C28H32ClN7O
Molecular weight
518.065000
Exact mass
517.235686
XLogP
4.7815
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
GYCCIEWETQNUJP-UHFFFAOYSA-N
SMILES
CCn1ncc(CN(C)C(=O)c2cc(-c3ccc(NC4CN(C)C4)c(C)n3)nc3ccc(Cl)cc23)c1C
Aliases
BDBM667886 (preferred) 6-chloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-{6-methyl-5-[(1-methylazetidin-3-yl)amino]pyridin-2-yl}quinoline-4-carboxamide (source_name) BDBM667886 (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:BDBM667886 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM667886 Open - 10.7270/Q222302Z
PubChem CID165943540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1ncc(CN(C)C(=O)c2cc(-c3ccc(NC4CN(C)C4)c(C)n3)nc3ccc(Cl)cc23)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033628/BDB033628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033628/BDB033628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033628/BDB033628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033628/BDB033628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033628/BDB033628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667886 IC50 17 nM High DOI: 10.7270/Q222302Z 1