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BDBM606535

E3L029921
Internal ID: BDB029921
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029921/BDB029921.sdf
Basic Properties
Compound ID
E3L029921
Internal ID
BDB029921
Molecular formula
C26H30ClFN6O5S
Molecular weight
593.081000
Exact mass
592.167095
XLogP
3.0263
TPSA
125.8700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
KVTIPMHUNVUBHF-GOSISDBHSA-N
SMILES
COc1ccc(CN(C)C(=O)N2CC[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)C2)cc1
Aliases
BDBM606535 (preferred) (3R)-3-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide (source_name) BDBM606535 (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:BDBM606535 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606535 Open - 10.7270/Q28G8QTD
PubChem CID168474293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(C)C(=O)N2CC[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029921/BDB029921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029921/BDB029921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029921/BDB029921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029921/BDB029921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029921/BDB029921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606535 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1