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BDBM748550

E3L038837
Internal ID: BDB038837
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038837/BDB038837.sdf
Basic Properties
Compound ID
E3L038837
Internal ID
BDB038837
Molecular formula
C29H35FN2O4
Molecular weight
494.607000
Exact mass
494.258086
XLogP
5.2626
TPSA
87.6600
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 115.00000000 nM
1 activity record(s) imported
InChIKey
FGVKACATFYZCMS-XUVXKRRUSA-N
SMILES
CC1(C)C[C@H](C(=O)N[C@@H]2CC[C@@H](Oc3cccc(C(=O)O)c3-c3cccc(F)c3C3CCC3)C2)CN1
Aliases
BDBM748550 (preferred) 2-(2-cyclobutyl-3-fluorophenyl)-3-[(1R,3R)-3-[[(3S)-5,5-dimethylpyrrolidine-3-carbonyl]amino]cyclopentyl]oxybenzoic acid (source_name) BDBM748550 (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:BDBM748550 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748550 Open - 10.7270/Q22N56WT
PubChem CID176784529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C[C@H](C(=O)N[C@@H]2CC[C@@H](Oc3cccc(C(=O)O)c3-c3cccc(F)c3C3CCC3)C2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038837/BDB038837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038837/BDB038837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038837/BDB038837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038837/BDB038837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038837/BDB038837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748550 Ki 115 nM Moderate DOI: 10.7270/Q22N56WT 1