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BDBM748458

E3L038827
Internal ID: BDB038827
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038827/BDB038827.sdf
Basic Properties
Compound ID
E3L038827
Internal ID
BDB038827
Molecular formula
C34H43F2N3O5S
Molecular weight
643.797000
Exact mass
643.289149
XLogP
5.1975
TPSA
113.6000
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
45 / 6
Activity summary
Ki unknown 0.07000000 nM
1 activity record(s) imported
InChIKey
RVZBXBUXJSRYKX-DSRMTXSPSA-N
SMILES
CC(C)S(=O)(=O)NC(=O)Cc1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@]3(F)CNC4(CCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1
Aliases
BDBM748458 (preferred) (7R)-N-[(1R,3R)-3-[2-(2-cyclobutyl-3-fluorophenyl)-4-[2-oxo-2-(propan-2-ylsulfonylamino)ethyl]phenoxy]cyclopentyl]-7-fluoro-5-azaspiro[3.4]octane-7-carboxamide (source_name) BDBM748458 (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:BDBM748458 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748458 Open - 10.7270/Q22N56WT
PubChem CID176784736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)NC(=O)Cc1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@]3(F)CNC4(CCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038827/BDB038827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038827/BDB038827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038827/BDB038827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038827/BDB038827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038827/BDB038827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748458 Ki 0.07 nM Very high DOI: 10.7270/Q22N56WT 1