Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase JAK1
Ligand
BDBM50434792
Substrate
n/a
Meas. Tech.
ChEMBL_962508 (CHEMBL2390550)
Ki
1.1±n/a nM
Citation
 Zak, M; Hurley, CA; Ward, SI; Bergeron, P; Barrett, K; Balazs, M; Blair, WS; Bull, R; Chakravarty, P; Chang, C; Crackett, P; Deshmukh, G; DeVoss, J; Dragovich, PS; Eigenbrot, C; Ellwood, C; Gaines, S; Ghilardi, N; Gibbons, P; Gradl, S; Gribling, P; Hamman, C; Harstad, E; Hewitt, P; Johnson, A; Johnson, T; Kenny, JR; Koehler, MF; Bir Kohli, P; Labadie, S; Lee, WP; Liao, J; Liimatta, M; Mendonca, R; Narukulla, R; Pulk, R; Reeve, A; Savage, S; Shia, S; Steffek, M; Ubhayakar, S; van Abbema, A; Aliagas, I; Avitabile-Woo, B; Xiao, Y; Yang, J; Kulagowski, JJ Identification of C-2 hydroxyethyl imidazopyrrolopyridines as potent JAK1 inhibitors with favorable physicochemical properties and high selectivity over JAK2. J Med Chem 56:4764-85 (2013) [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:
BDBM50434792
Synonyms:
CHEMBL2386630
Type:
Small organic molecule
Emp. Form.:
C18H23F2N5O
Mol. Mass.:
363.4049
SMILES:
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCC(F)F |r,wU:18.24,wD:15.17,1.1,(31.96,-51.04,;31.2,-52.38,;29.66,-52.39,;31.98,-53.71,;31.37,-55.11,;32.51,-56.12,;32.51,-57.66,;33.84,-58.43,;35.17,-57.66,;36.64,-58.14,;37.54,-56.89,;36.64,-55.64,;35.17,-56.12,;33.83,-55.35,;33.5,-53.85,;34.57,-52.75,;36.06,-53.13,;37.13,-52.04,;36.72,-50.55,;35.23,-50.17,;34.15,-51.28,;37.8,-49.45,;39.29,-49.83,;40.37,-48.73,;41.86,-49.11,;39.95,-47.25,)|
Structure:
Search PDB for entries with ligand similarity: