< Back to small molecule database

BDBM748429

E3L038816
Internal ID: BDB038816
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038816/BDB038816.sdf
Basic Properties
Compound ID
E3L038816
Internal ID
BDB038816
Molecular formula
C34H46F2N4O5S
Molecular weight
660.828000
Exact mass
660.315698
XLogP
4.8567
TPSA
116.8400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
46 / 5
Activity summary
Ki unknown 0.17000000 nM
1 activity record(s) imported
InChIKey
TXWCNRCKXCEBOM-JJJRTKIYSA-N
SMILES
CN(C)S(=O)(=O)NC(=O)C(C)(C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@]3(F)CNC(C)(C)C3)C2)c(-c2cccc(F)c2C2CCC2)c1
Aliases
BDBM748429 (preferred) BDBM748429 (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:BDBM748429 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748429 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)NC(=O)C(C)(C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@]3(F)CNC(C)(C)C3)C2)c(-c2cccc(F)c2C2CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038816/BDB038816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038816/BDB038816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038816/BDB038816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038816/BDB038816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038816/BDB038816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748429 Ki 0.17 nM Very high DOI: 10.7270/Q22N56WT 1