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BDBM50346574

E3L053356
Internal ID: BDB053356
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053356/BDB053356.sdf
Basic Properties
Compound ID
E3L053356
Internal ID
BDB053356
Molecular formula
C13H8Cl2N2OS
Molecular weight
311.193000
Exact mass
309.973439
XLogP
3.8131
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 6940.00000000 nM
1 activity record(s) imported
InChIKey
CJIIXOMANBASTG-UHFFFAOYSA-N
SMILES
O=c1c2cccnc2sn1Cc1ccc(Cl)c(Cl)c1
Aliases
BDBM50346574 (preferred) 2-[(3,4-Dichlorophenyl)methyl]-[1,2]thiazolo[5,4-b]pyridin-3-one (source_name) BDBM50346574 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346574 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346574 Open - 10.1016/j.bmc.2011.01.063 PMID: 21353783
PubChem CID56669892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cccnc2sn1Cc1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053356/BDB053356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053356/BDB053356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053356/BDB053356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053356/BDB053356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053356/BDB053356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346574 IC50 6940 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1