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BDBM748586

E3L038842
Internal ID: BDB038842
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038842/BDB038842.sdf
Basic Properties
Compound ID
E3L038842
Internal ID
BDB038842
Molecular formula
C35H40F2N4O4
Molecular weight
618.725000
Exact mass
618.301762
XLogP
6.3822
TPSA
105.4800
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
45 / 7
Activity summary
Ki unknown 0.62000000 nM
1 activity record(s) imported
InChIKey
NLMIRYVVKHZQBM-KOOBERTFSA-N
SMILES
CCn1cc(-c2ccc(O[C@@H]3CC[C@@H](NC(=O)[C@@]4(F)CNC5(CCC5)C4)C3)c(-c3cccc(F)c3C3CCC3)c2)c(C(=O)O)n1
Aliases
BDBM748586 (preferred) 4-[3-(2-cyclobutyl-3-fluorophenyl)-4-[(1R,3R)-3-[[(7S)-7-fluoro-5-azaspiro[3.4]octane-7-carbonyl]amino]cyclopentyl]oxyphenyl]-1-ethylpyrazole-3-carboxylic acid (source_name) BDBM748586 (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:BDBM748586 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748586 Open - 10.7270/Q22N56WT
PubChem CID176784623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccc(O[C@@H]3CC[C@@H](NC(=O)[C@@]4(F)CNC5(CCC5)C4)C3)c(-c3cccc(F)c3C3CCC3)c2)c(C(=O)O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038842/BDB038842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038842/BDB038842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038842/BDB038842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038842/BDB038842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038842/BDB038842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748586 Ki 0.62 nM Very high DOI: 10.7270/Q22N56WT 1