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BDBM748565

E3L038838
Internal ID: BDB038838
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038838/BDB038838.sdf
Basic Properties
Compound ID
E3L038838
Internal ID
BDB038838
Molecular formula
C33H42F2N4O5S
Molecular weight
644.785000
Exact mass
644.284398
XLogP
4.5349
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 6
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
VQXSXVAWOWXDDK-NOTUOJBMSA-N
SMILES
CN1CC(C)(C)C[C@H]1C(=O)N[C@@H]1CC[C@@H](Oc2cccc(C(=O)NS(=O)(=O)N3CC(F)C3)c2-c2cccc(F)c2C2CCC2)C1
Aliases
BDBM748565 (preferred) (2S)-N-[(1R,3R)-3-[2-(2-cyclobutyl-3-fluorophenyl)-3-[(3-fluoroazetidin-1-yl)sulfonylcarbamoyl]phenoxy]cyclopentyl]-1,4,4-trimethylpyrrolidine-2-carboxamide (source_name) BDBM748565 (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:BDBM748565 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748565 Open - 10.7270/Q22N56WT
PubChem CID176784692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(C)(C)C[C@H]1C(=O)N[C@@H]1CC[C@@H](Oc2cccc(C(=O)NS(=O)(=O)N3CC(F)C3)c2-c2cccc(F)c2C2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038838/BDB038838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038838/BDB038838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038838/BDB038838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038838/BDB038838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038838/BDB038838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748565 Ki 20 nM High DOI: 10.7270/Q22N56WT 1