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BDBM50622010

E3L063561
Internal ID: BDB063561
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063561/BDB063561.sdf
Basic Properties
Compound ID
E3L063561
Internal ID
BDB063561
Molecular formula
C24H19N3O4
Molecular weight
413.433000
Exact mass
413.137556
XLogP
4.0584
TPSA
102.8300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
ICKFHFUEGODDPY-MTJSOVHGSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2C)c[nH]1
Aliases
BDBM50622010 (preferred) 4-[(4Z)-3-methyl-4-[[4-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (source_name) BDBM50622010 (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:BDBM50622010 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622010 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
PubChem CID172455412 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\c1cc(C(=O)c2ccccc2C)c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063561/BDB063561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063561/BDB063561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063561/BDB063561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063561/BDB063561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063561/BDB063561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622010 IC50 8900 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1