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BDBM606623

E3L030008
Internal ID: BDB030008
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030008/BDB030008.sdf
Basic Properties
Compound ID
E3L030008
Internal ID
BDB030008
Molecular formula
C22H29ClFN5O5S
Molecular weight
530.022000
Exact mass
529.156196
XLogP
2.9468
TPSA
122.6300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
IAYMEBONFVLAET-HIFRSBDPSA-N
SMILES
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CS(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606623 (preferred) tert-butyl (3S,4S)-3-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]-4-methylpyrrolidine-1-carboxylate (source_name) BDBM606623 (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:BDBM606623 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606623 Open - 10.7270/Q28G8QTD
PubChem CID168474371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CS(=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/BDB030008/BDB030008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030008/BDB030008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030008/BDB030008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030008/BDB030008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030008/BDB030008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606623 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1