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US10155764, Example 9

E3L013661
Internal ID: BDB013661
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013661/BDB013661.sdf
Basic Properties
Compound ID
E3L013661
Internal ID
BDB013661
Molecular formula
C13H17N3OS
Molecular weight
263.366000
Exact mass
263.109233
XLogP
1.5872
TPSA
38.1300
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 890.00000000 nM
1 activity record(s) imported
InChIKey
RDKQIDNSAJQUFA-UHFFFAOYSA-N
SMILES
CN(C)CCSc1nn(C)c(=O)c2ccccc12
Aliases
BDBM311414 (preferred) US10155764, Example 9 (source_name) BDBM311414 (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:BDBM311414 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311414 Open - 10.7270/Q25M67T9
PubChem CID118928600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCSc1nn(C)c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013661/BDB013661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013661/BDB013661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013661/BDB013661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013661/BDB013661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013661/BDB013661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311414 IC50 890 nM Moderate DOI: 10.7270/Q25M67T9 1