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BDBM748435

E3L038819
Internal ID: BDB038819
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038819/BDB038819.sdf
Basic Properties
Compound ID
E3L038819
Internal ID
BDB038819
Molecular formula
C35H45F2N3O5S
Molecular weight
657.824000
Exact mass
657.304799
XLogP
5.5441
TPSA
113.6000
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
46 / 6
Activity summary
Ki unknown 0.06000000 nM
1 activity record(s) imported
InChIKey
BWPNXWMSUALEOG-IOAOZTLTSA-N
SMILES
CC(C)(C(=O)NS(C)(=O)=O)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@]3(F)CNC4(CCCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1
Aliases
BDBM748435 (preferred) BDBM748435 (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:BDBM748435 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748435 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)NS(C)(=O)=O)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@]3(F)CNC4(CCCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038819/BDB038819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038819/BDB038819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038819/BDB038819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038819/BDB038819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038819/BDB038819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748435 Ki 0.06 nM Very high DOI: 10.7270/Q22N56WT 1