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BDBM50622004

E3L063559
Internal ID: BDB063559
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063559/BDB063559.sdf
Basic Properties
Compound ID
E3L063559
Internal ID
BDB063559
Molecular formula
C23H16N4O6
Molecular weight
444.403000
Exact mass
444.106984
XLogP
3.6582
TPSA
145.9700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 9100.00000000 nM
1 activity record(s) imported
InChIKey
KOXPUAJSJWZSTB-ODLFYWEKSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2[N+](=O)[O-])c[nH]1
Aliases
BDBM50622004 (preferred) 4-[(4Z)-3-methyl-4-[[4-(2-nitrobenzoyl)-1H-pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (source_name) BDBM50622004 (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:BDBM50622004 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622004 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
PubChem CID172471696 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)c2ccccc2[N+](=O)[O-])c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063559/BDB063559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063559/BDB063559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063559/BDB063559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063559/BDB063559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063559/BDB063559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622004 IC50 9100 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1