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BDBM748346

E3L038802
Internal ID: BDB038802
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038802/BDB038802.sdf
Basic Properties
Compound ID
E3L038802
Internal ID
BDB038802
Molecular formula
C33H40F2N2O4
Molecular weight
566.689000
Exact mass
566.295614
XLogP
6.1628
TPSA
87.6600
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 2.65000000 nM
1 activity record(s) imported
InChIKey
DBBDEGULRIBGMX-CURJATOHSA-N
SMILES
CC(C)(C(=O)O)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@]3(F)CNC4(CCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1
Aliases
BDBM748346 (preferred) 2-[3-(2-cyclobutyl-3-fluorophenyl)-4-[(1R,3R)-3-[[(7S)-7-fluoro-5-azaspiro[3.4]octane-7-carbonyl]amino]cyclopentyl]oxyphenyl]-2-methylpropanoic acid (source_name) BDBM748346 (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:BDBM748346 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748346 Open - 10.7270/Q22N56WT
PubChem CID176385916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)O)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/BDB038802/BDB038802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038802/BDB038802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038802/BDB038802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038802/BDB038802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038802/BDB038802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748346 Ki 2.65 nM Very high DOI: 10.7270/Q22N56WT 1