Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase JAK1
Ligand
BDBM50393749
Substrate
n/a
Meas. Tech.
ChEMBL_856879 (CHEMBL2160360)
Ki
4.5±n/a nM
Citation
Zak, M; Mendonca, R; Balazs, M; Barrett, K; Bergeron, P; Blair, WS; Chang, C; Deshmukh, G; Devoss, J; Dragovich, PS; Eigenbrot, C; Ghilardi, N; Gibbons, P; Gradl, S; Hamman, C; Hanan, EJ; Harstad, E; Hewitt, PR; Hurley, CA; Jin, T; Johnson, A; Johnson, T; Kenny, JR; Koehler, MF; Bir Kohli, P; Kulagowski, JJ; Labadie, S; Liao, J; Liimatta, M; Lin, Z; Lupardus, PJ; Maxey, RJ; Murray, JM; Pulk, R; Rodriguez, M; Savage, S; Shia, S; Steffek, M; Ubhayakar, S; Ultsch, M; van Abbema, A; Ward, SI; Xiao, L; Xiao, Y Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J Med Chem 55:6176-93 (2012) [PubMed] Article
More Info.:
Target
Name:
Tyrosine-protein kinase JAK1
Synonyms:
JAK-1 | JAK1 | JAK1A | JAK1B | JAK1_HUMAN | Janus kinase 1 | Janus kinase 1 (JAK1) | Janus kinase 1 JAK1
Type:
Protein
Mol. Mass.:
133293.73
Organism:
Homo sapiens (Human)
Description:
P23458
Residue:
1154
Sequence:
MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEELCIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTNDNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQDGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRINNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMNWFHSNDGGNVLYYEVMVTGNLGIQWRHKPNVVSVEKEKNKLKRKKLENKHKKDEEKNKIREEWNNFSYFPEITHIVIKESVVSINKQDNKKMELKLSSHEEALSFVSLVDGYFRLTADAHHYLCTDVAPPLIVHNIQNGCHGPICTEYAINKLRQEGSEEGMYVLRWSCTDFDNILMTVTCFEKSEQVQGAQKQFKNFQIEVQKGRYSLHGSDRSFPSLGDLMSHLKKQILRTDNISFMLKRCCQPKPREISNLLVATKKAQEWQPVYPMSQLSFDRILKKDLVQGEHLGRGTRTHIYSGTLMDYKDDEGTSEEKKIKVILKVLDPSHRDISLAFFEAASMMRQVSHKHIVYLYGVCVRDVENIMVEEFVEGGPLDLFMHRKSDVLTTPWKFKVAKQLASALSYLEDKDLVHGNVCTKNLLLAREGIDSECGPFIKLSDPGIPITVLSRQECIERIPWIAPECVEDSKNLSVAADKWSFGTTLWEICYNGEIPLKDKTLIEKERFYESRCRPVTPSCKELADLMTRCMNYDPNQRPFFRAIMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Inhibitor
Name:
BDBM50393749
Synonyms:
CHEMBL2159206
Type:
Small organic molecule
Emp. Form.:
C16H21N5O2S
Mol. Mass.:
347.435
SMILES:
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NS(C)(=O)=O |r,wU:16.22,wD:13.15,(26.65,-1.88,;27.4,-3.22,;26.74,-4.62,;27.86,-5.67,;27.83,-7.21,;29.15,-8.01,;30.5,-7.27,;31.96,-7.77,;32.88,-6.55,;32.01,-5.28,;30.53,-5.73,;29.21,-4.93,;28.93,-3.42,;29.74,-2.11,;31.28,-2.16,;32.09,-.84,;31.36,.51,;29.82,.56,;29.01,-.75,;32.17,1.82,;31.44,3.18,;32.26,4.49,;29.95,2.78,;30.35,4.28,)|