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BDBM50500877

E3L058003
Internal ID: BDB058003
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058003/BDB058003.sdf
Basic Properties
Compound ID
E3L058003
Internal ID
BDB058003
Molecular formula
C27H22N4O5
Molecular weight
482.496000
Exact mass
482.159020
XLogP
4.6407
TPSA
118.0500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 14100.00000000 nM
1 activity record(s) imported
InChIKey
NPHGQQXLLBUDCN-JCMHNJIXSA-N
SMILES
C#CCNC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)C2=O)cc1
Aliases
BDBM50500877 (preferred) 4-[(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-N-prop-2-ynylbenzamide (source_name) BDBM50500877 (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:BDBM50500877 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500877 Open - 10.1021/acsmedchemlett.5b00385 PMID: 26985290
PubChem CID127045845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCNC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058003/BDB058003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058003/BDB058003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058003/BDB058003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058003/BDB058003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058003/BDB058003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50500877 IC50 14100 nM Low DOI: 10.1021/acsmedchemlett.5b00385
PMID: 26985290 		1