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BDBM606572

E3L029957
Internal ID: BDB029957
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029957/BDB029957.sdf
Basic Properties
Compound ID
E3L029957
Internal ID
BDB029957
Molecular formula
C29H36ClFN6O6S
Molecular weight
651.161000
Exact mass
650.208960
XLogP
3.4330
TPSA
135.1000
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
LDVQCWJEFUCRAA-UHFFFAOYSA-N
SMILES
COCCN(Cc1ccc(OC)cc1)C(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1
Aliases
BDBM606572 (preferred) 3-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]-N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide (source_name) BDBM606572 (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:BDBM606572 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606572 Open - 10.7270/Q28G8QTD
PubChem CID168474325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(Cc1ccc(OC)cc1)C(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029957/BDB029957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029957/BDB029957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029957/BDB029957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029957/BDB029957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029957/BDB029957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606572 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1