< Back to small molecule database

BDBM50400779

E3L055071
Internal ID: BDB055071
Activity data available Local docking-ready structure
Dock with Q53H47
Structure
/e3_file/ligand_db/generated/BDB055071/BDB055071.sdf
Basic Properties
Compound ID
E3L055071
Internal ID
BDB055071
Molecular formula
C29H35N7O2
Molecular weight
513.646000
Exact mass
513.285223
XLogP
3.6661
TPSA
99.1500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
BAVPIUIORBFWSR-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
Aliases
BDBM50400779 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide (source_name) BDBM50400779 (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:BDBM50400779 medium
; target=Histone-lysine N-methyltransferase SETMAR
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50400779 Open - 10.1021/ml3003346 PMID: 24900432
PubChem CID67466175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055071/BDB055071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055071/BDB055071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055071/BDB055071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055071/BDB055071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055071/BDB055071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase SETMAR
Q53H47
E3 ligase component 		BindingDB:BDBM50400779 IC50 >100000 nM Low DOI: 10.1021/ml3003346
PMID: 24900432 		1