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BDBM748528

E3L038834
Internal ID: BDB038834
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038834/BDB038834.sdf
Basic Properties
Compound ID
E3L038834
Internal ID
BDB038834
Molecular formula
C35H49FN4O5S
Molecular weight
656.865000
Exact mass
656.340770
XLogP
5.1068
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
46 / 5
Activity summary
Ki unknown 0.21000000 nM
1 activity record(s) imported
InChIKey
CPXKHLLAEZFPHJ-MIHVYDCKSA-N
SMILES
CN1CC(C)(C)C[C@H]1C(=O)N[C@@H]1CC[C@@H](Oc2ccc(C(C)(C)C(=O)NS(=O)(=O)N(C)C)cc2-c2cccc(F)c2C2CCC2)C1
Aliases
BDBM748528 (preferred) BDBM748528 (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:BDBM748528 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748528 Open - 10.7270/Q22N56WT
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(C(C)(C)C(=O)NS(=O)(=O)N(C)C)cc2-c2cccc(F)c2C2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038834/BDB038834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038834/BDB038834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038834/BDB038834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038834/BDB038834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038834/BDB038834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748528 Ki 0.21 nM Very high DOI: 10.7270/Q22N56WT 1