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BDBM50400781

E3L055072
Internal ID: BDB055072
Activity data available Local docking-ready structure
Dock with Q53H47
Structure
/e3_file/ligand_db/generated/BDB055072/BDB055072.sdf
Basic Properties
Compound ID
E3L055072
Internal ID
BDB055072
Molecular formula
C31H39N7O2
Molecular weight
541.700000
Exact mass
541.316523
XLogP
4.3102
TPSA
99.1500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WCKDYPHUXUBMEB-UHFFFAOYSA-N
SMILES
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
Aliases
BDBM50400781 (preferred) N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide (source_name) BDBM50400781 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q53H47 SETMAR
Histone-lysine N-methyltransferase SETMAR		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50400781 medium
; target=Histone-lysine N-methyltransferase SETMAR
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50400781 Open - 10.1021/ml3003346 PMID: 24900432
PubChem CID54596764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055072/BDB055072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055072/BDB055072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055072/BDB055072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055072/BDB055072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055072/BDB055072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase SETMAR
Q53H47
E3 ligase component 		BindingDB:BDBM50400781 IC50 >100000 nM Low DOI: 10.1021/ml3003346
PMID: 24900432 		1