Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase JAK1
Ligand
BDBM489945
Substrate
n/a
Meas. Tech.
Caliper Enzyme Assay
IC50
0.009±n/a nM
Citation
 Vazquez, ML; Kaila, N; Tuttle, JB; Verhoest, PR; Reese, MR; Coffman, KJ; Samad, T; Duerr, JM; Sciabola, S; Parikh, MD Pyrrolo[2,3-d]pyrimidine derivatives US Patent  US10966980 Publication Date 4/6/2021 
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:
BDBM489945
Synonyms:
US10966980, Example 199
Type:
Small organic molecule
Emp. Form.:
C16H23N5O4S2
Mol. Mass.:
413.515
SMILES:
CN([C@@H]1C[C@H](CS(=O)(=O)N2CCS(=O)(=O)CC2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.92,.23,;-4.59,-.54,;-3.25,.23,;-2.85,1.71,;-1.37,1.31,;-.03,2.08,;-.03,3.62,;-.03,5.16,;-1.57,3.62,;1.51,3.62,;2.28,4.96,;3.82,4.96,;4.59,3.62,;5.92,4.39,;5.92,2.85,;3.82,2.29,;2.28,2.29,;-1.77,-.17,;-4.59,-2.08,;-5.92,-2.85,;-5.92,-4.39,;-4.59,-5.16,;-3.25,-4.39,;-1.79,-4.87,;-.88,-3.62,;-1.79,-2.38,;-3.25,-2.85,)|
Structure:
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