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BDBM50527582

E3L059411
Internal ID: BDB059411
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059411/BDB059411.sdf
Basic Properties
Compound ID
E3L059411
Internal ID
BDB059411
Molecular formula
C21H21N3O4S
Molecular weight
411.483000
Exact mass
411.125277
XLogP
3.3707
TPSA
89.4300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 34700.00000000 nM
1 activity record(s) imported
InChIKey
MMNSIJZDHIWZCU-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2c1C(=O)NCC2
Aliases
BDBM50527582 (preferred) N-[3-(8-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxyphenyl]methanesulfonamide (source_name) BDBM50527582 (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:BDBM50527582 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527582 Open - 10.1021/acs.jmedchem.9b01784 PMID: 32208600
PubChem CID139341523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2c1C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059411/BDB059411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059411/BDB059411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059411/BDB059411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059411/BDB059411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059411/BDB059411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50527582 IC50 34700 nM Low DOI: 10.1021/acs.jmedchem.9b01784
PMID: 32208600 		1