Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase JAK1
Ligand
BDBM50548374
Substrate
n/a
Meas. Tech.
ChEMBL_2021999 (CHEMBL4675812)
IC50
398±n/a nM
Citation
 Gerstenberger, BS; Ambler, C; Arnold, EP; Banker, ME; Brown, MF; Clark, JD; Dermenci, A; Dowty, ME; Fensome, A; Fish, S; Hayward, MM; Hegen, M; Hollingshead, BD; Knafels, JD; Lin, DW; Lin, TH; Owen, DR; Saiah, E; Sharma, R; Vajdos, FF; Xing, L; Yang, X; Yang, X; Wright, SW Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J Med Chem 63:13561-13577 (2020) [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:
BDBM50548374
Synonyms:
CHEMBL4740831
Type:
Small organic molecule
Emp. Form.:
C19H15N9
Mol. Mass.:
369.3827
SMILES:
N#CC[C@@]1(C[C@@H](C1)C#N)n1cc(cn1)-c1nc(cn2nccc12)-c1cn[nH]c1 |r,wU:3.9,wD:5.7,(20.45,-9.68,;21.99,-9.68,;23.53,-9.7,;24.31,-8.37,;22.79,-8.13,;23.03,-6.61,;24.55,-6.85,;22.13,-5.37,;21.22,-4.12,;25.21,-9.61,;24.73,-11.08,;25.98,-11.99,;27.22,-11.08,;26.75,-9.61,;25.98,-13.53,;27.31,-14.3,;27.31,-15.84,;25.98,-16.61,;24.64,-15.84,;23.18,-16.31,;22.27,-15.07,;23.18,-13.82,;24.64,-14.3,;28.64,-16.61,;28.8,-18.14,;30.3,-18.46,;31.07,-17.12,;30.05,-15.98,)|
Structure:
Search PDB for entries with ligand similarity: