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BDBM748525

E3L038832
Internal ID: BDB038832
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038832/BDB038832.sdf
Basic Properties
Compound ID
E3L038832
Internal ID
BDB038832
Molecular formula
C34H46FN3O5S
Molecular weight
627.823000
Exact mass
627.314221
XLogP
5.2600
TPSA
104.8100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 0.38000000 nM
1 activity record(s) imported
InChIKey
RJLFPNSUABSXRV-GKAFBRTNSA-N
SMILES
CN1CC(C)(C)C[C@H]1C(=O)N[C@@H]1CC[C@@H](Oc2ccc(C(C)(C)C(=O)NS(C)(=O)=O)cc2-c2cccc(F)c2C2CCC2)C1
Aliases
BDBM748525 (preferred) BDBM748525 (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:BDBM748525 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748525 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(C)(=O)=O)cc2-c2cccc(F)c2C2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038832/BDB038832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038832/BDB038832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038832/BDB038832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038832/BDB038832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038832/BDB038832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748525 Ki 0.38 nM Very high DOI: 10.7270/Q22N56WT 1