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BDBM748518

E3L038831
Internal ID: BDB038831
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038831/BDB038831.sdf
Basic Properties
Compound ID
E3L038831
Internal ID
BDB038831
Molecular formula
C31H39FN2O4
Molecular weight
522.661000
Exact mass
522.289386
XLogP
5.5337
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
ZBAAZUYUEZGUPA-DRLORSAXSA-N
SMILES
CN1CC(C)(C)C[C@H]1C(=O)N[C@@H]1CC[C@@H](Oc2ccc(CC(=O)O)cc2-c2cccc(F)c2C2CCC2)C1
Aliases
BDBM748518 (preferred) 2-[3-(2-cyclobutyl-3-fluorophenyl)-4-[(1R,3R)-3-[[(2S)-1,4,4-trimethylpyrrolidine-2-carbonyl]amino]cyclopentyl]oxyphenyl]acetic acid (source_name) BDBM748518 (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:BDBM748518 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748518 Open - 10.7270/Q22N56WT
PubChem CID176385833 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]1CC[C@@H](Oc2ccc(CC(=O)O)cc2-c2cccc(F)c2C2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038831/BDB038831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038831/BDB038831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038831/BDB038831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038831/BDB038831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038831/BDB038831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748518 Ki 22 nM High DOI: 10.7270/Q22N56WT 1