Reaction Details |
![](/images/Email.png) | Report a problem with these data |
Target | JAK3/JAK1 |
---|
Ligand | BDBM387821 |
---|
Substrate/Competitor | n/a |
---|
Meas. Tech. | ChEMBL_1902606 (CHEMBL4404828) |
---|
IC50 | 36±n/a nM |
---|
Citation | Leonard, KA; Madge, LA; Krawczuk, PJ; Wang, A; Kreutter, KD; Bacani, GM; Chai, W; Smith, RC; Tichenor, MS; Harris, MC; Malaviya, R; Seierstad, M; Johnson, ME; Venable, JD; Kim, S; Hirst, GC; Mathur, AS; Rao, TS; Edwards, JP; Rizzolio, MC; Koudriakova, T Discovery of a Gut-Restricted JAK Inhibitor for the Treatment of Inflammatory Bowel Disease. J Med Chem63:2915-2929 (2020) [PubMed] Article |
---|
More Info.: | Get all data from this article, Assay Method |
---|
|
JAK3/JAK1 |
---|
Name: | JAK3/JAK1 |
Synonyms: | Tyrosine-protein kinase JAK1/JAK3 |
Type: | n/a |
Mol. Mass.: | n/a |
Description: | ASSAY_ID of ChEMBL is 2193386 |
Components: | This complex has 2 components. |
Component 1 |
Name: | Tyrosine-protein kinase JAK3 |
Synonyms: | JAK-3 | JAK3 | JAK3_HUMAN | Janus kinase 3 | Janus kinase 3 (JAK3) | Janus kinase 3 JAK3 | L-JAK | Leukocyte janus kinase |
Type: | Protein |
Mol. Mass.: | 125111.08 |
Organism: | Homo sapiens (Human) |
Description: | P52333 |
Residue: | 1124 |
Sequence: | MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLAEDLCVQAAKA
SGILPVYHSLFALATEDLSCWFPPSHIFSVEDASTQVLLYRIRFYFPNWFGLEKCHRFGL
RKDLASAILDLPVLEHLFAQHRSDLVSGRLPVGLSLKEQGECLSLAVLDLARMAREQAQR
PGELLKTVSYKACLPPSLRDLIQGLSFVTRRRIRRTVRRALRRVAACQADRHSLMAKYIM
DLERLDPAGAAETFHVGLPGALGGHDGLGLLRVAGDGGIAWTQGEQEVLQPFCDFPEIVD
ISIKQAPRVGPAGEHRLVTVTRTDNQILEAEFPGLPEALSFVALVDGYFRLTTDSQHFFC
KEVAPPRLLEEVAEQCHGPITLDFAINKLKTGGSRPGSYVLRRSPQDFDSFLLTVCVQNP
LGPDYKGCLIRRSPTGTFLLVGLSRPHSSLRELLATCWDGGLHVDGVAVTLTSCCIPRPK
EKSNLIVVQRGHSPPTSSLVQPQSQYQLSQMTFHKIPADSLEWHENLGHGSFTKIYRGCR
HEVVDGEARKTEVLLKVMDAKHKNCMESFLEAASLMSQVSYRHLVLLHGVCMAGDSTMVQ
EFVHLGAIDMYLRKRGHLVPASWKLQVVKQLAYALNYLEDKGLPHGNVSARKVLLAREGA
DGSPPFIKLSDPGVSPAVLSLEMLTDRIPWVAPECLREAQTLSLEADKWGFGATVWEVFS
GVTMPISALDPAKKLQFYEDRQQLPAPKWTELALLIQQCMAYEPVQRPSFRAVIRDLNSL
ISSDYELLSDPTPGALAPRDGLWNGAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCR
YDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRL
VMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESE
AHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYEL
FTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAP
SPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS
|
|
|
Component 2 |
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: | MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEEL
CIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTN
DNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQ
DGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRI
NNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMN
WFHSNDGGNVLYYEVMVTGNLGIQWRHKPNVVSVEKEKNKLKRKKLENKHKKDEEKNKIR
EEWNNFSYFPEITHIVIKESVVSINKQDNKKMELKLSSHEEALSFVSLVDGYFRLTADAH
HYLCTDVAPPLIVHNIQNGCHGPICTEYAINKLRQEGSEEGMYVLRWSCTDFDNILMTVT
CFEKSEQVQGAQKQFKNFQIEVQKGRYSLHGSDRSFPSLGDLMSHLKKQILRTDNISFML
KRCCQPKPREISNLLVATKKAQEWQPVYPMSQLSFDRILKKDLVQGEHLGRGTRTHIYSG
TLMDYKDDEGTSEEKKIKVILKVLDPSHRDISLAFFEAASMMRQVSHKHIVYLYGVCVRD
VENIMVEEFVEGGPLDLFMHRKSDVLTTPWKFKVAKQLASALSYLEDKDLVHGNVCTKNL
LLAREGIDSECGPFIKLSDPGIPITVLSRQECIERIPWIAPECVEDSKNLSVAADKWSFG
TTLWEICYNGEIPLKDKTLIEKERFYESRCRPVTPSCKELADLMTRCMNYDPNQRPFFRA
IMRDINKLEEQNPDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDN
TGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLP
SGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIG
DFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDS
DSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRT
SFQNLIEGFEALLK
|
|
|
BDBM387821 |
---|
n/a |
---|
Name | BDBM387821 |
Synonyms: | N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide | US10294226, Compound Ex. 4 | US10487083, Example 4 | US10981911, Example 4 | US11059823, Example 4 |
Type | Small organic molecule |
Emp. Form. | C21H23N7O |
Mol. Mass. | 389.4536 |
SMILES | O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)| |
Structure |
|