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BDBM748593

E3L038844
Internal ID: BDB038844
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038844/BDB038844.sdf
Basic Properties
Compound ID
E3L038844
Internal ID
BDB038844
Molecular formula
C31H39FN2O5
Molecular weight
538.660000
Exact mass
538.284301
XLogP
4.5045
TPSA
99.1000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 0.94000000 nM
1 activity record(s) imported
InChIKey
GXUCAUXOCJIOPD-PCWWUVHHSA-N
SMILES
CN1CC(C)(C)C[C@H]1C(=O)N[C@H]1C[C@H](Oc2ccc(CC(=O)O)cc2-c2cccc(F)c2C2CCC2)C[C@H]1O
Aliases
BDBM748593 (preferred) 2-[3-(2-cyclobutyl-3-fluorophenyl)-4-[(1S,3R,4S)-3-hydroxy-4-[[(2S)-1,4,4-trimethylpyrrolidine-2-carbonyl]amino]cyclopentyl]oxyphenyl]acetic acid (source_name) BDBM748593 (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:BDBM748593 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748593 Open - 10.7270/Q22N56WT
PubChem CID176784725 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]1C[C@H](Oc2ccc(CC(=O)O)cc2-c2cccc(F)c2C2CCC2)C[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038844/BDB038844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038844/BDB038844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038844/BDB038844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038844/BDB038844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038844/BDB038844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748593 Ki 0.94 nM Very high DOI: 10.7270/Q22N56WT 1