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BDBM50328743

E3L052752
Internal ID: BDB052752
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB052752/BDB052752.sdf
Basic Properties
Compound ID
E3L052752
Internal ID
BDB052752
Molecular formula
C35H27N7O10S2
Molecular weight
769.774000
Exact mass
769.126082
XLogP
8.3308
TPSA
268.8700
HBA / HBD
12 / 7
Rotatable bonds
9
Heavy atoms / rings
54 / 6
Activity summary
IC50 unknown 13700.00000000 nM
1 activity record(s) imported
InChIKey
ICIJDHUPWYQXGB-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1
Aliases
BDBM50328743 (preferred) 3-((4-Acetamidophenyl)azo)-4-hydroxy-7-((((5-hydroxy-6-(phenylazo)-7-sulpho-2-naphthyl)amino)carbonyl)amino)naphthalene-2-sulphonic acid (source_name) BDBM50328743 (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:BDBM50328743 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328743 Open - 10.1021/jm100416n PMID: 20666457
PubChem CID91330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052752/BDB052752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052752/BDB052752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052752/BDB052752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052752/BDB052752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052752/BDB052752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50328743 IC50 13700 nM Low DOI: 10.1021/jm100416n
PMID: 20666457 		1