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BDBM50151659

E3L046872
Internal ID: BDB046872
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB046872/BDB046872.sdf
Basic Properties
Compound ID
E3L046872
Internal ID
BDB046872
Molecular formula
C32H24N4O4S2
Molecular weight
592.702000
Exact mass
592.123897
XLogP
7.0451
TPSA
84.3300
HBA / HBD
9 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 7
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
UOEGYWWWSHVNGP-UHFFFAOYSA-N
SMILES
COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cs2)cc1OC
Aliases
BDBM50151659 (preferred) 2-(4-{2-[5-(3,4-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}phenyl)-1H-isoindole-1,3(2H)-dione hydrobromide (source_name) BDBM50151659 (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:BDBM50151659 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50151659 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151659 Open - 10.1021/acs.jmedchem.5b01502 PMID: 26701186
PubChem CID2854538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cs2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046872/BDB046872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046872/BDB046872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046872/BDB046872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046872/BDB046872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046872/BDB046872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50151659 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50151659 IC50 150000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1