Reaction Details Report a problem with these data
Target
Mitogen-activated protein kinase 10/8/9
Ligand
BDBM102564
Substrate
n/a
Meas. Tech.
ChEMBL_965794 (CHEMBL2393733)
IC50
700±n/a nM
Citation
 Gong, L; Han, X; Silva, T; Tan, YC; Goyal, B; Tivitmahaisoon, P; Trejo, A; Palmer, W; Hogg, H; Jahagir, A; Alam, M; Wagner, P; Stein, K; Filonova, L; Loe, B; Makra, F; Rotstein, D; Rapatova, L; Dunn, J; Zuo, F; Dal Porto, J; Wong, B; Jin, S; Chang, A; Tran, P; Hsieh, G; Niu, L; Shao, A; Reuter, D; Hermann, J; Kuglstatter, A; Goldstein, D Development of indole/indazole-aminopyrimidines as inhibitors of c-Jun N-terminal kinase (JNK): optimization for JNK potency and physicochemical properties. Bioorg Med Chem Lett 23:3565-9 (2013) [PubMed]  Article 
Target
Name:
Mitogen-activated protein kinase 10/8/9
Synonyms:
c-Jun N-terminal kinase, JNK
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 216672
Components:
This complex has 3 components.
Component 1
Name:
Mitogen-activated protein kinase 8
Synonyms:
JNK-46 | JNK1 | JNK1-alpha-1 | MAPK8 | MK08_HUMAN | Mitogen-Activated Protein Kinase 8 (JNK1) | PRKM8 | SAPK1 | SAPK1C | Stress-activated protein kinase JNK1 | c-Jun N-terminal kinase 1 | c-Jun N-terminal kinase 1 (JNK1) | c-Jun N-terminal kinase 1(JNK1) | c-Jun N-terminal kinase 2 (JNK2)
Type:
Enzyme
Mol. Mass.:
48297.57
Organism:
Homo sapiens (Human)
Description:
JNK-1 was purchased from Upstate Cell Signaling Solutions (formerly Upstate Biotechnology).
Residue:
427
Sequence:
MSRSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLEERTKNGVIRGQPSPLGAAVINGSQHPSSSSSVNDVSSMSTDPTLASDTDSSLEAAAGPLGCCR
  
Component 2
Name:
Mitogen-activated protein kinase 10
Synonyms:
JNK3 | JNK3A | MAP kinase p49 3F12 | MAPK10 | MK10_HUMAN | Mitogen-Activated Protein Kinase 10 (JNK3) | Mitogen-activated protein kinase 10 (Stress-activated protein kinase JNK3) (c-Jun N-terminal kinase 3) (MAP kinase p49 3F12) | Mitogen-activated protein kinase 10/Receptor-interacting serine/threonine-protein kinase 1 | PRKM10 | SAPK1B | Stress-activated protein kinase JNK3 | c-Jun N-terminal kinase 3 (JNK3)
Type:
Enzyme
Mol. Mass.:
52586.89
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
464
Sequence:
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAAVNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR
  
Component 3
Name:
Mitogen-activated protein kinase 9
Synonyms:
JNK-55 | JNK2 | JNK2/JNK3 | MAPK9 | MK09_HUMAN | Mitogen-Activated Protein Kinase 9 (JNK2) | Mitogen-activated protein kinase 8/9 | PRKM9 | SAPK1A | Stress-activated protein kinase JNK2 | c-Jun N-terminal kinase 2 | c-Jun N-terminal kinase 2 (JNK2)
Type:
Enzyme
Mol. Mass.:
48131.49
Organism:
Homo sapiens (Human)
Description:
JNK-2 was purchased from Upstate Cell Signaling Solutions (formerly Upstate Biotechnology).
Residue:
424
Sequence:
MSDSKCDSQFYSVQVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKKLSRPFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTACTNFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGELVKGCVIFQGTDHIDQWNKVIEQLGTPSAEFMKKLQPTVRNYVENRPKYPGIKFEELFPDWIFPSESERDKIKTSQARDLLSKMLVIDPDKRISVDEALRHPYITVWYDPAEAEAPPPQIYDAQLEEREHAIEEWKELIYKEVMDWEERSKNGVVKDQPSDAAVSSNATPSQSSSINDISSMSTEQTLASDTDSSLDASTGPLEGCR
  
Inhibitor
Name:
BDBM102564
Synonyms:
US8536172, I-13
Type:
Small organic molecule
Emp. Form.:
C26H34N6O3S
Mol. Mass.:
510.652
SMILES:
CC(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:7.10,wD:4.3,(-3.75,-3.47,;-5.08,-4.24,;-5.08,-5.78,;-6.41,-3.47,;-6.41,-1.93,;-5.08,-1.16,;-5.08,.38,;-6.41,1.15,;-7.75,.38,;-7.75,-1.16,;-6.41,2.69,;-5.08,3.46,;-5.08,5,;-3.75,5.78,;-2.41,5,;-2.41,3.46,;-3.75,2.69,;-1.08,2.69,;.39,3.17,;1.29,1.92,;.39,.68,;.71,-.83,;-.44,-1.86,;-1.9,-1.38,;-2.22,.12,;-1.08,1.15,;2.19,-1.23,;2.59,-2.71,;4.08,-3.11,;5.17,-2.02,;4.77,-.54,;3.28,-.14,;6.66,-2.42,;5.57,-3.51,;7.75,-1.33,;7.06,-3.91,)|
Structure:
Search PDB for entries with ligand similarity: