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BDBM748580

E3L038840
Internal ID: BDB038840
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038840/BDB038840.sdf
Basic Properties
Compound ID
E3L038840
Internal ID
BDB038840
Molecular formula
C37H44F2N4O4
Molecular weight
646.779000
Exact mass
646.333062
XLogP
6.5633
TPSA
105.4800
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
47 / 7
Activity summary
Ki unknown 0.46000000 nM
1 activity record(s) imported
InChIKey
TVOCBMWTXJRBLB-PGSCVZBISA-N
SMILES
Cn1cc(-c2ccc(O[C@@H]3CC[C@@H](NC(=O)[C@]4(F)CNC5(CCC5)C4)C3)c(-c3cccc(F)c3C3CCC3)c2)c(C(C)(C)C(=O)O)n1
Aliases
BDBM748580 (preferred) BDBM748580 (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:BDBM748580 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748580 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(O[C@@H]3CC[C@@H](NC(=O)[C@]4(F)CNC5(CCC5)C4)C3)c(-c3cccc(F)c3C3CCC3)c2)c(C(C)(C)C(=O)O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038840/BDB038840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038840/BDB038840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038840/BDB038840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038840/BDB038840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038840/BDB038840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748580 Ki 0.46 nM Very high DOI: 10.7270/Q22N56WT 1