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BDBM748413

E3L038810
Internal ID: BDB038810
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038810/BDB038810.sdf
Basic Properties
Compound ID
E3L038810
Internal ID
BDB038810
Molecular formula
C36H47F2N3O5S
Molecular weight
671.851000
Exact mass
671.320449
XLogP
5.7901
TPSA
113.6000
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
Ki unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
OZNYMBYLDCQTSZ-SPSDOUKHSA-N
SMILES
CC1(C)CNC[C@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)NS(=O)(=O)C4CC4)cc3-c3cccc(F)c3C3CCC3)C2)C1
Aliases
BDBM748413 (preferred) BDBM748413 (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:BDBM748413 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748413 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CNC[C@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)NS(=O)(=O)C4CC4)cc3-c3cccc(F)c3C3CCC3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038810/BDB038810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038810/BDB038810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038810/BDB038810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038810/BDB038810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038810/BDB038810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748413 Ki 0.19 nM Very high DOI: 10.7270/Q22N56WT 1