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BDBM50542047

E3L059993
Internal ID: BDB059993
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059993/BDB059993.sdf
Basic Properties
Compound ID
E3L059993
Internal ID
BDB059993
Molecular formula
C28H24N6O
Molecular weight
460.541000
Exact mass
460.201159
XLogP
4.5914
TPSA
99.3900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 36.00000000 nM
2 activity record(s) imported
InChIKey
HGYKTRJMLUZZLV-AREMUKBSSA-N
SMILES
Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3n2)cn1
Aliases
BDBM50542047 (preferred) 4-[2-[[(1R)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (source_name) BDBM50542047 (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:BDBM50542047 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542047 Open - 10.1021/acsmedchemlett.0c00155; 10.7270/Q22F7RPF PMID: 32551019
PubChem CID156015358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059993/BDB059993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059993/BDB059993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059993/BDB059993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059993/BDB059993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059993/BDB059993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542047 IC50 669 nM Moderate DOI: 10.7270/Q22F7RPF 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542047 IC50 36 nM High DOI: 10.1021/acsmedchemlett.0c00155
PMID: 32551019 		1