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BDBM50515347

E3L058663
Internal ID: BDB058663
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058663/BDB058663.sdf
Basic Properties
Compound ID
E3L058663
Internal ID
BDB058663
Molecular formula
C27H21F3N2O3S
Molecular weight
510.537000
Exact mass
510.122498
XLogP
6.9451
TPSA
69.9700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
BOFPSWBVJMVDJI-BKUYFWCQSA-N
SMILES
Cc1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C3CC3)s2)c(C(F)(F)F)cc1C
Aliases
BDBM50515347 (preferred) 4-[(4Z)-3-cyclopropyl-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (source_name) BDBM50515347 (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:BDBM50515347 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515347 Open - 10.1016/j.ejmech.2019.07.026 PMID: 31306905
PubChem CID155528532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)O)cc4)N=C3C3CC3)s2)c(C(F)(F)F)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058663/BDB058663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058663/BDB058663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058663/BDB058663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058663/BDB058663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058663/BDB058663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50515347 IC50 160 nM Moderate DOI: 10.1016/j.ejmech.2019.07.026
PMID: 31306905 		1