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BDBM606781

E3L030165
Internal ID: BDB030165
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030165/BDB030165.sdf
Basic Properties
Compound ID
E3L030165
Internal ID
BDB030165
Molecular formula
C19H25ClFN5O3S
Molecular weight
457.959000
Exact mass
457.135067
XLogP
2.3498
TPSA
119.1100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
IHFUQMUFOIWXKU-OYTODRSRSA-N
SMILES
CC([C@H]1CC[C@H](N)CC1)S(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606781 (preferred) BDBM606781 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM606781 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606781 Open - 10.7270/Q28G8QTD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC([C@H]1CC[C@H](N)CC1)S(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030165/BDB030165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030165/BDB030165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030165/BDB030165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030165/BDB030165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030165/BDB030165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606781 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1