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BDBM50579793

E3L061312
Internal ID: BDB061312
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB061312/BDB061312.sdf
Basic Properties
Compound ID
E3L061312
Internal ID
BDB061312
Molecular formula
C22H14Cl2N2O4
Molecular weight
441.270000
Exact mass
440.033062
XLogP
5.7577
TPSA
83.1100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 35400.00000000 nM
1 activity record(s) imported
InChIKey
VWXSRBJMGWTPIA-GZTJUZNOSA-N
SMILES
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
Aliases
BDBM50579793 (preferred) 2-chloro-5-(5-{(E)-[1-(3-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoic acid (source_name) BDBM50579793 (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:BDBM50579793 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579793 Open - 10.1016/j.bmcl.2021.128358 PMID: 34534674
PubChem CID5342377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061312/BDB061312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061312/BDB061312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061312/BDB061312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061312/BDB061312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061312/BDB061312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50579793 IC50 35400 nM Low DOI: 10.1016/j.bmcl.2021.128358
PMID: 34534674 		1