Reaction Details Report a problem with these data
Target
Cathepsin S
Ligand
BDBM25134
Substrate
BDBM19963
Meas. Tech.
Enzyme Inhibition Assay
pH
7±n/a
Temperature
295.15±n/a K
IC50
10±1 nM
Citation
Irie, O; Kosaka, T; Ehara, T; Yokokawa, F; Kanazawa, T; Hirao, H; Iwasaki, A; Sakaki, J; Teno, N; Hitomi, Y; Iwasaki, G; Fukaya, H; Nonomura, K; Tanabe, K; Koizumi, S; Uchiyama, N; Bevan, SJ; Malcangio, M; Gentry, C; Fox, AJ; Yaqoob, M; Culshaw, AJ Discovery of orally bioavailable cathepsin S inhibitors for the reversal of neuropathic pain. J Med Chem 51:5502-5 (2008) [PubMed] Article
Target
Name:
Cathepsin S
Synonyms:
CATS_MOUSE | Cats | Ctss
Type:
Enzyme
Mol. Mass.:
38476.67
Organism:
Mus musculus (Mouse)
Description:
O70370
Residue:
340
Sequence:
MRAPGHAAIRWLFWMPLVCSVAMEQLQRDPTLDYHWDLWKKTHEKEYKDKNEEEVRRLIWEKNLKFIMIHNLEYSMGMHTYQVGMNDMGDMTNEEILCRMGALRIPRQSPKTVTFRSYSNRTLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLSAQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKATDEKCHYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFYKSGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRMARNNKNHCGIASYCSYPEI
Inhibitor
Name:
BDBM25134
Synonyms:
2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile | CHEMBL481170
Type:
Small organic molecule
Emp. Form.:
C28H34N6O2
Mol. Mass.:
486.6086
SMILES:
CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1