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Target
Tyrosine-protein kinase JAK1
Ligand
BDBM50393750
Substrate
n/a
Meas. Tech.
ChEMBL_856883 (CHEMBL2160364)
EC50
110±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 
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:
BDBM50393750
Synonyms:
CHEMBL2159205
Type:
Small organic molecule
Emp. Form.:
C18H22N6
Mol. Mass.:
322.4075
SMILES:
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCCC#N |r,wU:16.22,wD:13.15,(11.06,-.77,;11.78,-2.13,;11.1,-3.52,;12.21,-4.59,;12.16,-6.13,;13.46,-6.94,;14.82,-6.22,;16.27,-6.76,;17.22,-5.54,;16.36,-4.26,;14.88,-4.68,;13.57,-3.87,;13.31,-2.35,;14.65,-1.58,;15.98,-2.35,;17.31,-1.58,;17.31,-.04,;15.98,.73,;14.64,-.04,;18.65,.73,;18.64,2.27,;17.31,3.04,;17.31,4.58,;17.31,6.12,)|
Structure:
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