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BDBM748387

E3L038806
Internal ID: BDB038806
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038806/BDB038806.sdf
Basic Properties
Compound ID
E3L038806
Internal ID
BDB038806
Molecular formula
C36H46F2N2O5S
Molecular weight
656.836000
Exact mass
656.309550
XLogP
6.0820
TPSA
101.5700
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
46 / 6
Activity summary
Ki unknown 0.13000000 nM
1 activity record(s) imported
InChIKey
SCGIEXBRKPZTKA-PDOBOUQHSA-N
SMILES
CCS(=O)(=O)CC(=O)C(C)(C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@]3(F)CNC4(CCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1
Aliases
BDBM748387 (preferred) (7R)-N-[(1R,3R)-3-[2-(2-cyclobutyl-3-fluorophenyl)-4-(4-ethylsulfonyl-2-methyl-3-oxobutan-2-yl)phenoxy]cyclopentyl]-7-fluoro-5-azaspiro[3.4]octane-7-carboxamide (source_name) BDBM748387 (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:BDBM748387 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748387 Open - 10.7270/Q22N56WT
PubChem CID177372825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)CC(=O)C(C)(C)c1ccc(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/BDB038806/BDB038806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038806/BDB038806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038806/BDB038806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038806/BDB038806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038806/BDB038806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748387 Ki 0.13 nM Very high DOI: 10.7270/Q22N56WT 1