< Back to small molecule database

BDBM50206427

E3L048477
Internal ID: BDB048477
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB048477/BDB048477.sdf
Basic Properties
Compound ID
E3L048477
Internal ID
BDB048477
Molecular formula
C21H16N2O9S2
Molecular weight
504.498000
Exact mass
504.029722
XLogP
3.5416
TPSA
190.3300
HBA / HBD
7 / 6
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 118500.00000000 nM
1 activity record(s) imported
InChIKey
PCGISRHGYLRXSR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
Aliases
BDBM50206427 (preferred) 4,4'-Dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid) (source_name) BDBM50206427 (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:BDBM50206427 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206427 Open - 10.1021/jm100416n PMID: 20666457
PubChem CID67254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048477/BDB048477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048477/BDB048477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048477/BDB048477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048477/BDB048477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048477/BDB048477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50206427 IC50 118500 nM Low DOI: 10.1021/jm100416n
PMID: 20666457 		1