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BDBM50622011

E3L063562
Internal ID: BDB063562
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063562/BDB063562.sdf
Basic Properties
Compound ID
E3L063562
Internal ID
BDB063562
Molecular formula
C25H22N4O6
Molecular weight
474.473000
Exact mass
474.153934
XLogP
4.0696
TPSA
145.9700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 18500.00000000 nM
1 activity record(s) imported
InChIKey
MPPGNUPHQUKJHF-UHFFFAOYSA-N
SMILES
CC(C)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1Cc1cc(C(=O)c2ccccc2[N+](=O)[O-])c[nH]1
Aliases
BDBM50622011 (preferred) 4-[4-[[4-(2-nitrobenzoyl)-1H-pyrrol-2-yl]methyl]-5-oxo-3-propan-2-yl-4H-pyrazol-1-yl]benzoic acid (source_name) BDBM50622011 (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:BDBM50622011 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622011 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
PubChem CID172446594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1Cc1cc(C(=O)c2ccccc2[N+](=O)[O-])c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063562/BDB063562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063562/BDB063562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063562/BDB063562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063562/BDB063562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063562/BDB063562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622011 IC50 18500 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1