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BDBM748443

E3L038823
Internal ID: BDB038823
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038823/BDB038823.sdf
Basic Properties
Compound ID
E3L038823
Internal ID
BDB038823
Molecular formula
C34H45F2N3O5S
Molecular weight
645.813000
Exact mass
645.304799
XLogP
5.2291
TPSA
113.6000
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
45 / 5
Activity summary
Ki unknown 0.22000000 nM
1 activity record(s) imported
InChIKey
NVXRVMGLQIHNFH-JJJRTKIYSA-N
SMILES
CCc1c(F)cccc1-c1cc(C(C)(C)C(=O)NS(=O)(=O)CC)ccc1O[C@@H]1CC[C@@H](NC(=O)[C@@]2(F)CNC3(CCCC3)C2)C1
Aliases
BDBM748443 (preferred) BDBM748443 (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:BDBM748443 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748443 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(F)cccc1-c1cc(C(C)(C)C(=O)NS(=O)(=O)CC)ccc1O[C@@H]1CC[C@@H](NC(=O)[C@@]2(F)CNC3(CCCC3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038823/BDB038823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038823/BDB038823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038823/BDB038823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038823/BDB038823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038823/BDB038823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748443 Ki 0.22 nM Very high DOI: 10.7270/Q22N56WT 1