BDBM50205910 (3S)-methyl 4-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-3-(2-(benzo[d][1,3]dioxol-5-ylmethylamino)-2-oxoethyl)piperazine-1-carboxylate::CHEMBL385324::methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILES: COC(=O)N1CCN([C@@H](CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1
InChI Key: InChIKey=NVYMEDQKBQMAKF-KRWDZBQOSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Nitric oxide synthase, inducible (Homo sapiens (Human)) | BDBM50205910 ((3S)-methyl 4-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 0.240 | n/a | n/a | n/a | n/a | n/a | n/a |
Berlex Biosciences Curated by ChEMBL | Assay Description Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation | J Med Chem 50: 1146-57 (2007) Article DOI: 10.1021/jm061319i BindingDB Entry DOI: 10.7270/Q2SX6CWJ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |