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Xg076

E3L044739
Internal ID: BDB044739
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB044739/BDB044739.sdf
Basic Properties
Compound ID
E3L044739
Internal ID
BDB044739
Molecular formula
C12H8N2OS
Molecular weight
228.276000
Exact mass
228.035734
XLogP
2.4472
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 6100.00000000 nM
2 activity record(s) imported
InChIKey
LUMATLSEPMKELP-UHFFFAOYSA-N
SMILES
O=c1c2cccnc2sn1-c1ccccc1
Aliases
BDBM50037078 (preferred) Xg076 (source_name) BDBM50037078 (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:BDBM50037078 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50037078 Open - 10.1016/j.bmc.2011.01.063; 10.1016/j.bmc.2008.11.079 PMID: 21353783; 19101154
PubChem CID5703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cccnc2sn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044739/BDB044739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044739/BDB044739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044739/BDB044739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044739/BDB044739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044739/BDB044739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50037078 IC50 7850 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50037078 IC50 6100 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1