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BDBM736504

E3L037172
Internal ID: BDB037172
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037172/BDB037172.sdf
Basic Properties
Compound ID
E3L037172
Internal ID
BDB037172
Molecular formula
C21H22N4O5S
Molecular weight
442.497000
Exact mass
442.131091
XLogP
1.9510
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
YABBFUNXWAQRLB-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)CCC2
Aliases
BDBM736504 (preferred) 5-((1H-pyrazol-1-yl)methyl)-6-methoxy-N-((5-methoxy-2,3-dihydro-1H-inden-4-yl)sulfonyl)picolinamide (source_name) BDBM736504 (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:BDBM736504 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736504 Open - 10.7270/Q2TQ664V
PubChem CID172322995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037172/BDB037172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037172/BDB037172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037172/BDB037172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037172/BDB037172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037172/BDB037172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736504 IC50 12 nM High DOI: 10.7270/Q2TQ664V 1