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BDBM50622022

E3L063569
Internal ID: BDB063569
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063569/BDB063569.sdf
Basic Properties
Compound ID
E3L063569
Internal ID
BDB063569
Molecular formula
C22H17N3O3
Molecular weight
371.396000
Exact mass
371.126991
XLogP
3.9816
TPSA
74.9000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 14600.00000000 nM
1 activity record(s) imported
InChIKey
GCIXFKDHTNXJOB-ZHZULCJRSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccn1-c1ccccc1
Aliases
BDBM50622022 (preferred) 4-[(4Z)-3-methyl-5-oxo-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-1-yl]benzoic acid (source_name) BDBM50622022 (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:BDBM50622022 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622022 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
PubChem CID172456079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063569/BDB063569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063569/BDB063569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063569/BDB063569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063569/BDB063569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063569/BDB063569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622022 IC50 14600 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1