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BDBM748425

E3L038813
Internal ID: BDB038813
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038813/BDB038813.sdf
Basic Properties
Compound ID
E3L038813
Internal ID
BDB038813
Molecular formula
C33H43F2N3O5S
Molecular weight
631.786000
Exact mass
631.289149
XLogP
5.0099
TPSA
113.6000
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
LRIDTLDQIOAIHB-CURJATOHSA-N
SMILES
CC1(C)C[C@@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)NS(C)(=O)=O)cc3-c3cccc(F)c3C3CCC3)C2)CN1
Aliases
BDBM748425 (preferred) BDBM748425 (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:BDBM748425 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748425 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C[C@@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)NS(C)(=O)=O)cc3-c3cccc(F)c3C3CCC3)C2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038813/BDB038813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038813/BDB038813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038813/BDB038813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038813/BDB038813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038813/BDB038813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748425 Ki 0.18 nM Very high DOI: 10.7270/Q22N56WT 1