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BDBM748361

E3L038804
Internal ID: BDB038804
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038804/BDB038804.sdf
Basic Properties
Compound ID
E3L038804
Internal ID
BDB038804
Molecular formula
C33H42F2N2O4
Molecular weight
568.705000
Exact mass
568.311264
XLogP
6.2663
TPSA
87.6600
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 2.43000000 nM
1 activity record(s) imported
InChIKey
DAPYQEDLEDRHDE-CURJATOHSA-N
SMILES
CC1(C)CNC[C@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)O)cc3-c3cccc(F)c3C3CCC3)C2)C1
Aliases
BDBM748361 (preferred) 2-[3-(2-cyclobutyl-3-fluorophenyl)-4-[(1R,3R)-3-[[(3S)-3-fluoro-5,5-dimethylpiperidine-3-carbonyl]amino]cyclopentyl]oxyphenyl]-2-methylpropanoic acid (source_name) BDBM748361 (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:BDBM748361 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748361 Open - 10.7270/Q22N56WT
PubChem CID176784547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CNC[C@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)O)cc3-c3cccc(F)c3C3CCC3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038804/BDB038804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038804/BDB038804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038804/BDB038804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038804/BDB038804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038804/BDB038804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748361 Ki 2.43 nM Very high DOI: 10.7270/Q22N56WT 1