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BDBM606616

E3L030001
Internal ID: BDB030001
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030001/BDB030001.sdf
Basic Properties
Compound ID
E3L030001
Internal ID
BDB030001
Molecular formula
C22H28ClFN6O4S
Molecular weight
527.022000
Exact mass
526.156530
XLogP
2.4163
TPSA
125.4300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
LNGQAZRGBCCZHL-RFUYNDQBSA-N
SMILES
CCNC(=O)N1[C@H]2CC[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)[C@@H]1CC2
Aliases
BDBM606616 (preferred) (1S,2R,5S)-2-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (source_name) BDBM606616 (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:BDBM606616 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606616 Open - 10.7270/Q28G8QTD
PubChem CID168474364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)N1[C@H]2CC[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)[C@@H]1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030001/BDB030001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030001/BDB030001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030001/BDB030001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030001/BDB030001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030001/BDB030001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606616 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1