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BDBM564276

E3L026996
Internal ID: BDB026996
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026996/BDB026996.sdf
Basic Properties
Compound ID
E3L026996
Internal ID
BDB026996
Molecular formula
C27H22N6O
Molecular weight
446.514000
Exact mass
446.185509
XLogP
4.3524
TPSA
98.8700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
LCXWSQLEGBEFSL-AREMUKBSSA-N
SMILES
N#Cc1ccc(CCN[C@@H](C(=O)c2cnn3cc(-c4cn[nH]c4)ccc23)c2ccccc2)cc1
Aliases
BDBM564276 (preferred) 4-[2-[[(1R)-2-oxo-1-phenyl-2-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]ethyl]amino]ethyl]benzonitrile (source_name) BDBM564276 (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:BDBM564276 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564276 Open - 10.7270/Q22F7RPF
PubChem CID156114989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CCN[C@@H](C(=O)c2cnn3cc(-c4cn[nH]c4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026996/BDB026996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026996/BDB026996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026996/BDB026996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026996/BDB026996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026996/BDB026996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564276 IC50 16 nM High DOI: 10.7270/Q22F7RPF 1