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BDBM50622006

E3L063560
Internal ID: BDB063560
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063560/BDB063560.sdf
Basic Properties
Compound ID
E3L063560
Internal ID
BDB063560
Molecular formula
C23H16ClN3O4
Molecular weight
433.851000
Exact mass
433.082934
XLogP
4.4034
TPSA
102.8300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 5300.00000000 nM
1 activity record(s) imported
InChIKey
TWLOTTFBGNKEMS-ODLFYWEKSA-N
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2Cl)c[nH]1
Aliases
BDBM50622006 (preferred) 4-[(4Z)-4-[[4-(2-chlorobenzoyl)-1H-pyrrol-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (source_name) BDBM50622006 (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:BDBM50622006 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622006 Open - 10.1021/acs.jmedchem.2c01937 PMID: 37155735
PubChem CID172470358 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)c2ccccc2Cl)c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063560/BDB063560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063560/BDB063560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063560/BDB063560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063560/BDB063560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063560/BDB063560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622006 IC50 5300 nM Low DOI: 10.1021/acs.jmedchem.2c01937
PMID: 37155735 		1