Found 184 hits with Last Name = 'makra' and Initial = 'f' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102578
(US8536172, I-27)Show SMILES OC[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:5.8,wD:2.1,(-5.68,-4.22,;-7.01,-3.45,;-7.01,-1.91,;-5.68,-1.14,;-5.68,.4,;-7.01,1.17,;-8.34,.4,;-8.34,-1.14,;-7.01,2.71,;-5.68,3.48,;-5.68,5.02,;-4.34,5.79,;-3.01,5.02,;-3.01,3.48,;-4.34,2.71,;-1.68,2.71,;-.21,3.18,;.69,1.94,;-.21,.69,;.11,-.82,;-1.04,-1.85,;-2.5,-1.37,;-2.82,.13,;-1.68,1.17,;1.6,-1.22,;2,-2.7,;3.48,-3.1,;4.57,-2.01,;4.17,-.53,;2.69,-.13,;6.06,-2.41,;7.15,-1.32,;6.46,-3.9,;7.95,-4.3,;8.34,-5.79,)| Show InChI InChI=1S/C26H31N7O2/c27-11-8-25(35)32-16-14-31(15-17-32)22-2-1-3-23-21(22)10-13-33(23)24-9-12-28-26(30-24)29-20-6-4-19(18-34)5-7-20/h1-3,9-10,12-13,19-20,34H,4-8,14-18H2,(H,28,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102593
(US8536172, I-42)Show SMILES CS(=O)(=O)C[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:8.11,wD:5.4,(-8.37,-5.78,;-8.37,-4.24,;-9.7,-3.46,;-9.7,-5.01,;-7.03,-3.47,;-7.03,-1.93,;-5.7,-1.16,;-5.7,.38,;-7.03,1.15,;-8.37,.38,;-8.37,-1.16,;-7.03,2.69,;-5.7,3.46,;-5.7,5,;-4.37,5.78,;-3.03,5,;-3.03,3.46,;-4.37,2.69,;-1.7,2.69,;-.23,3.17,;.67,1.92,;-.23,.68,;.09,-.83,;-1.06,-1.86,;-2.52,-1.38,;-2.84,.12,;-1.7,1.15,;1.57,-1.23,;1.97,-2.71,;3.46,-3.11,;4.55,-2.02,;4.15,-.54,;2.66,-.14,;6.04,-2.42,;6.43,-3.91,;7.12,-1.33,;8.61,-1.73,;9.7,-.64,)| Show InChI InChI=1S/C27H33N7O3S/c1-38(36,37)19-20-5-7-21(8-6-20)30-27-29-13-10-25(31-27)34-14-11-22-23(3-2-4-24(22)34)32-15-17-33(18-16-32)26(35)9-12-28/h2-4,10-11,13-14,20-21H,5-9,15-19H2,1H3,(H,29,30,31)/t20-,21- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102563
(US8536172, I-12)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:25.27,wD:28.31,(5.57,-4.44,;6.66,-3.35,;7.75,-2.27,;7.06,-4.84,;5.17,-2.96,;4.08,-4.04,;2.59,-3.65,;2.19,-2.16,;3.28,-1.07,;4.77,-1.47,;.71,-1.76,;-.44,-2.79,;-1.9,-2.31,;-2.22,-.81,;-1.08,.22,;-1.08,1.76,;.39,2.24,;1.29,.99,;.39,-.25,;-2.41,2.53,;-2.41,4.07,;-3.75,4.84,;-5.08,4.07,;-5.08,2.53,;-6.41,1.76,;-6.41,.22,;-5.08,-.55,;-5.08,-2.09,;-6.41,-2.86,;-6.41,-4.4,;-7.75,-2.09,;-7.75,-.55,;-3.75,1.76,)| Show InChI InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102557
(US8536172, I-6)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:8.11,wD:5.4,(-6.41,-5.01,;-5.08,-4.24,;-5.08,-5.78,;-3.75,-3.47,;-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,)| Show InChI InChI=1S/C25H34N6O4S2/c1-36(32,33)20-11-15-30(16-12-20)22-4-3-5-23-21(22)13-17-31(23)24-10-14-26-25(28-24)27-18-6-8-19(9-7-18)29-37(2,34)35/h3-5,10,13-14,17-20,29H,6-9,11-12,15-16H2,1-2H3,(H,26,27,28)/t18-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102557
(US8536172, I-6)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:8.11,wD:5.4,(-6.41,-5.01,;-5.08,-4.24,;-5.08,-5.78,;-3.75,-3.47,;-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,)| Show InChI InChI=1S/C25H34N6O4S2/c1-36(32,33)20-11-15-30(16-12-20)22-4-3-5-23-21(22)13-17-31(23)24-10-14-26-25(28-24)27-18-6-8-19(9-7-18)29-37(2,34)35/h3-5,10,13-14,17-20,29H,6-9,11-12,15-16H2,1-2H3,(H,26,27,28)/t18-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102565
(US8536172, I-14)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:7.10,wD:4.3,(-7.75,-5.01,;-6.41,-4.24,;-5.08,-3.47,;-5.08,-5.01,;-6.41,-2.7,;-5.08,-1.93,;-5.08,-.39,;-6.41,.38,;-7.75,-.39,;-7.75,-1.93,;-6.41,1.92,;-5.08,2.69,;-5.08,4.23,;-3.75,5.01,;-2.41,4.23,;-2.41,2.69,;-3.75,1.92,;-1.08,1.92,;.39,2.4,;1.29,1.15,;.39,-.09,;.71,-1.6,;-.44,-2.63,;-1.9,-2.15,;-2.22,-.65,;-1.08,.38,;2.19,-2,;2.59,-3.48,;4.08,-3.88,;5.17,-2.79,;4.77,-1.31,;3.28,-.91,;6.66,-3.19,;5.57,-4.28,;7.75,-2.1,;7.06,-4.68,)| Show InChI InChI=1S/C27H37N5O3S/c1-27(2,33)19-7-9-20(10-8-19)29-26-28-15-11-25(30-26)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)36(3,34)35/h4-6,11,14-15,18-21,33H,7-10,12-13,16-17H2,1-3H3,(H,28,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102563
(US8536172, I-12)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:25.27,wD:28.31,(5.57,-4.44,;6.66,-3.35,;7.75,-2.27,;7.06,-4.84,;5.17,-2.96,;4.08,-4.04,;2.59,-3.65,;2.19,-2.16,;3.28,-1.07,;4.77,-1.47,;.71,-1.76,;-.44,-2.79,;-1.9,-2.31,;-2.22,-.81,;-1.08,.22,;-1.08,1.76,;.39,2.24,;1.29,.99,;.39,-.25,;-2.41,2.53,;-2.41,4.07,;-3.75,4.84,;-5.08,4.07,;-5.08,2.53,;-6.41,1.76,;-6.41,.22,;-5.08,-.55,;-5.08,-2.09,;-6.41,-2.86,;-6.41,-4.4,;-7.75,-2.09,;-7.75,-.55,;-3.75,1.76,)| Show InChI InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
US Patent
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102602
(US8536172, I-51)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCn3c(C2)nnc3C(F)(F)F)n1 |r,wU:25.27,wD:28.34,(8.29,12.12,;7.2,11.03,;6.11,12.12,;8.29,9.94,;6.11,9.94,;6.51,8.46,;5.42,7.37,;3.93,7.77,;3.53,9.25,;4.62,10.34,;2.84,6.68,;3.47,5.27,;2.56,4.03,;1.03,4.19,;.4,5.59,;-1.06,6.07,;-1.06,7.61,;.4,8.08,;1.31,6.84,;-2.15,4.98,;-3.64,5.38,;-4.73,4.29,;-4.33,2.8,;-2.84,2.4,;-2.44,.92,;-3.53,-.17,;-3.13,-1.66,;-4.22,-2.75,;-5.71,-2.35,;-6.11,-.86,;-5.02,.23,;-6.8,-3.44,;-8.29,-3.04,;-6.4,-4.93,;-7.65,-5.83,;-7.48,-7.36,;-6.08,-7.99,;-4.83,-7.09,;-4.99,-5.55,;-3.59,-7.99,;-4.06,-9.46,;-5.6,-9.46,;-6.37,-10.79,;-5.6,-12.12,;-7.91,-10.79,;-7.14,-9.46,;-1.75,3.49,)| Show InChI InChI=1S/C31H36F3N9O3S/c1-47(45,46)22-10-14-40(15-11-22)24-3-2-4-25-23(24)12-16-42(25)26-9-13-35-30(37-26)36-21-7-5-20(6-8-21)28(44)41-17-18-43-27(19-41)38-39-29(43)31(32,33)34/h2-4,9,12-13,16,20-22H,5-8,10-11,14-15,17-19H2,1H3,(H,35,36,37)/t20-,21- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102566
(US8536172, I-15)Show SMILES CN(C)S(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:10.13,wD:7.6,(-2.21,-4.72,;-3.75,-4.72,;-2.98,-6.06,;-5.08,-3.95,;-5.08,-5.49,;-3.75,-3.18,;-6.41,-3.18,;-6.41,-1.64,;-5.08,-.87,;-5.08,.67,;-6.41,1.44,;-7.75,.67,;-7.75,-.87,;-6.41,2.98,;-5.08,3.75,;-5.08,5.29,;-3.75,6.06,;-2.41,5.29,;-2.41,3.75,;-3.75,2.98,;-1.08,2.98,;.39,3.45,;1.29,2.21,;.39,.96,;.71,-.55,;-.44,-1.58,;-1.9,-1.1,;-2.22,.41,;-1.08,1.44,;2.19,-.94,;2.59,-2.43,;4.08,-2.83,;5.17,-1.74,;4.77,-.25,;3.28,.15,;6.66,-2.14,;5.57,-3.23,;7.75,-1.05,;7.06,-3.63,)| Show InChI InChI=1S/C26H37N7O4S2/c1-31(2)39(36,37)30-20-9-7-19(8-10-20)28-26-27-15-11-25(29-26)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)38(3,34)35/h4-6,11,14-15,18-21,30H,7-10,12-13,16-17H2,1-3H3,(H,27,28,29)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102573
(US8536172, I-22)Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)NS(C)(=O)=O)n1 |r,wU:32.34,wD:35.41,(10.7,-6.58,;9.21,-6.18,;8.12,-7.27,;9.61,-4.7,;8.81,-4.7,;7.32,-4.3,;6.24,-5.39,;6.93,-2.81,;5.44,-2.41,;5.04,-.92,;6.13,.17,;3.55,-.53,;2.46,-1.61,;.98,-1.22,;.58,.27,;1.67,1.36,;3.15,.96,;-.91,.67,;-2.06,-.36,;-3.52,.12,;-3.84,1.62,;-2.7,2.65,;-2.7,4.19,;-1.23,4.67,;-.33,3.42,;-1.23,2.18,;-4.03,4.96,;-4.03,6.5,;-5.36,7.27,;-6.7,6.5,;-6.7,4.96,;-8.03,4.19,;-8.03,2.65,;-6.7,1.88,;-6.7,.34,;-8.03,-.43,;-9.36,.34,;-9.36,1.88,;-8.03,-1.97,;-9.36,-2.74,;-10.7,-1.97,;-9.36,-4.28,;-8.03,-3.51,;-5.36,4.19,)| Show InChI InChI=1S/C30H42N8O5S/c1-30(2,3)43-29(40)32-20-27(39)37-18-16-36(17-19-37)24-6-5-7-25-23(24)13-15-38(25)26-12-14-31-28(34-26)33-21-8-10-22(11-9-21)35-44(4,41)42/h5-7,12-15,21-22,35H,8-11,16-20H2,1-4H3,(H,32,40)(H,31,33,34)/t21-,22- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102577
(US8536172, I-26)Show SMILES CN(C)CCN([C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N)S(C)(=O)=O |r,wU:9.12,wD:6.5,(-3.01,-6.51,;-3.41,-5.02,;-2.32,-3.93,;-4.9,-4.62,;-5.3,-3.13,;-6.78,-2.73,;-6.78,-1.19,;-5.45,-.42,;-5.45,1.12,;-6.78,1.89,;-8.12,1.12,;-8.12,-.42,;-6.78,3.43,;-5.45,4.2,;-5.45,5.74,;-4.12,6.51,;-2.78,5.74,;-2.78,4.2,;-4.12,3.43,;-1.45,3.43,;.01,3.9,;.92,2.66,;.01,1.41,;.33,-.1,;-.81,-1.13,;-2.27,-.65,;-2.59,.86,;-1.45,1.89,;1.82,-.49,;2.22,-1.98,;3.71,-2.38,;4.8,-1.29,;4.4,.2,;2.91,.59,;6.28,-1.69,;7.37,-.6,;6.68,-3.18,;8.17,-3.58,;9.66,-3.98,;-8.12,-3.5,;-8.12,-5.04,;-9.66,-3.5,;-8.12,-1.96,)| Show InChI InChI=1S/C30H41N9O3S/c1-35(2)17-22-39(43(3,41)42)24-9-7-23(8-10-24)33-30-32-15-12-28(34-30)38-16-13-25-26(5-4-6-27(25)38)36-18-20-37(21-19-36)29(40)11-14-31/h4-6,12-13,15-16,23-24H,7-11,17-22H2,1-3H3,(H,32,33,34)/t23-,24- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102576
(US8536172, I-25)Show SMILES O[C@@H]1CCN(C[C@H]2CC[C@@H](CC2)Nc2nccc(n2)-n2ccc3c(cccc23)N2CCN(CC2)C(=O)CC#N)C1 |r,wU:9.12,wD:6.5,1.0,(-13.08,1.6,;-12.31,2.94,;-12.78,4.4,;-11.54,5.31,;-10.29,4.4,;-8.96,5.17,;-7.63,4.4,;-7.63,2.86,;-6.29,2.09,;-4.96,2.86,;-4.96,4.4,;-6.29,5.17,;-3.62,2.09,;-2.29,2.86,;-2.29,4.4,;-.96,5.17,;.38,4.4,;.38,2.86,;-.96,2.09,;1.71,2.09,;3.17,2.57,;4.08,1.32,;3.17,.08,;3.49,-1.43,;2.35,-2.46,;.89,-1.98,;.57,-.48,;1.71,.55,;4.98,-1.83,;5.38,-3.32,;6.87,-3.71,;7.96,-2.62,;7.56,-1.14,;6.07,-.74,;9.44,-3.02,;10.53,-1.93,;9.84,-4.51,;11.33,-4.91,;12.82,-5.31,;-10.77,2.94,)| Show InChI InChI=1S/C30H38N8O2/c31-12-8-29(40)37-18-16-36(17-19-37)26-2-1-3-27-25(26)11-15-38(27)28-9-13-32-30(34-28)33-23-6-4-22(5-7-23)20-35-14-10-24(39)21-35/h1-3,9,11,13,15,22-24,39H,4-8,10,14,16-21H2,(H,32,33,34)/t22-,23-,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102606
(US8536172, I-55)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:4.7,wD:1.0,(-7.01,-3.45,;-7.01,-1.91,;-5.68,-1.14,;-5.68,.4,;-7.01,1.17,;-8.34,.4,;-8.34,-1.14,;-7.01,2.71,;-5.68,3.48,;-5.68,5.02,;-4.34,5.79,;-3.01,5.02,;-3.01,3.48,;-4.34,2.71,;-1.68,2.71,;-.21,3.18,;.69,1.94,;-.21,.69,;.11,-.82,;-1.04,-1.85,;-2.5,-1.37,;-2.82,.13,;-1.68,1.17,;1.6,-1.22,;2,-2.7,;3.48,-3.1,;4.57,-2.01,;4.17,-.53,;2.69,-.13,;6.06,-2.41,;7.15,-1.32,;6.46,-3.9,;7.95,-4.3,;8.34,-5.79,)| Show InChI InChI=1S/C25H29N7O2/c26-11-8-24(34)31-16-14-30(15-17-31)21-2-1-3-22-20(21)10-13-32(22)23-9-12-27-25(29-23)28-18-4-6-19(33)7-5-18/h1-3,9-10,12-13,18-19,33H,4-8,14-17H2,(H,27,28,29)/t18-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102589
(US8536172, I-38)Show SMILES O=C(CC#N)N1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(NC2CCCCC2)n1 Show InChI InChI=1S/C25H29N7O/c26-12-9-24(33)31-17-15-30(16-18-31)21-7-4-8-22-20(21)11-14-32(22)23-10-13-27-25(29-23)28-19-5-2-1-3-6-19/h4,7-8,10-11,13-14,19H,1-3,5-6,9,15-18H2,(H,27,28,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102560
(US8536172, I-9)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:8.11,wD:5.4,(-9.56,-3.47,;-8.22,-4.24,;-8.22,-5.78,;-6.89,-5.01,;-6.89,-3.47,;-6.89,-1.93,;-5.55,-1.16,;-5.55,.38,;-6.89,1.15,;-8.22,.38,;-8.22,-1.16,;-6.89,2.69,;-5.55,3.46,;-5.55,5,;-4.22,5.78,;-2.89,5,;-2.89,3.46,;-4.22,2.69,;-1.55,2.69,;-.09,3.17,;.82,1.92,;-.09,.68,;.23,-.83,;-.91,-1.86,;-2.38,-1.38,;-2.7,.12,;-1.55,1.15,;1.72,-1.23,;2.12,-2.71,;3.61,-3.11,;4.69,-2.02,;4.3,-.54,;2.81,-.14,;6.18,-2.42,;7.27,-1.33,;6.58,-3.91,;8.07,-4.31,;9.56,-4.71,)| Show InChI InChI=1S/C26H32N8O3S/c1-38(36,37)31-20-7-5-19(6-8-20)29-26-28-13-10-24(30-26)34-14-11-21-22(3-2-4-23(21)34)32-15-17-33(18-16-32)25(35)9-12-27/h2-4,10-11,13-14,19-20,31H,5-9,15-18H2,1H3,(H,28,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102560
(US8536172, I-9)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:8.11,wD:5.4,(-9.56,-3.47,;-8.22,-4.24,;-8.22,-5.78,;-6.89,-5.01,;-6.89,-3.47,;-6.89,-1.93,;-5.55,-1.16,;-5.55,.38,;-6.89,1.15,;-8.22,.38,;-8.22,-1.16,;-6.89,2.69,;-5.55,3.46,;-5.55,5,;-4.22,5.78,;-2.89,5,;-2.89,3.46,;-4.22,2.69,;-1.55,2.69,;-.09,3.17,;.82,1.92,;-.09,.68,;.23,-.83,;-.91,-1.86,;-2.38,-1.38,;-2.7,.12,;-1.55,1.15,;1.72,-1.23,;2.12,-2.71,;3.61,-3.11,;4.69,-2.02,;4.3,-.54,;2.81,-.14,;6.18,-2.42,;7.27,-1.33,;6.58,-3.91,;8.07,-4.31,;9.56,-4.71,)| Show InChI InChI=1S/C26H32N8O3S/c1-38(36,37)31-20-7-5-19(6-8-20)29-26-28-13-10-24(30-26)34-14-11-21-22(3-2-4-23(21)34)32-15-17-33(18-16-32)25(35)9-12-27/h2-4,10-11,13-14,19-20,31H,5-9,15-18H2,1H3,(H,28,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102617
(US8536172, I-66)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ncc12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:25.27,wD:28.31,(10.53,3.6,;9.19,2.83,;8.42,4.17,;9.96,1.5,;7.86,2.06,;7.86,.52,;6.52,-.25,;5.19,.52,;5.19,2.06,;6.52,2.83,;3.86,-.25,;3.86,-1.79,;2.52,-2.56,;1.19,-1.79,;1.19,-.25,;.04,.78,;.67,2.19,;2.2,2.03,;2.52,.52,;-1.5,.78,;-2.27,2.12,;-3.81,2.12,;-4.58,.78,;-3.81,-.55,;-4.58,-1.88,;-6.06,-2.28,;-6.46,-3.77,;-7.95,-4.17,;-9.04,-3.08,;-10.53,-3.48,;-8.64,-1.59,;-7.15,-1.19,;-2.27,-.55,)| Show InChI InChI=1S/C23H30N6O3S/c1-33(31,32)18-10-13-28(14-11-18)20-3-2-4-21-19(20)15-25-29(21)22-9-12-24-23(27-22)26-16-5-7-17(30)8-6-16/h2-4,9,12,15-18,30H,5-8,10-11,13-14H2,1H3,(H,24,26,27)/t16-,17- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102617
(US8536172, I-66)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ncc12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:25.27,wD:28.31,(10.53,3.6,;9.19,2.83,;8.42,4.17,;9.96,1.5,;7.86,2.06,;7.86,.52,;6.52,-.25,;5.19,.52,;5.19,2.06,;6.52,2.83,;3.86,-.25,;3.86,-1.79,;2.52,-2.56,;1.19,-1.79,;1.19,-.25,;.04,.78,;.67,2.19,;2.2,2.03,;2.52,.52,;-1.5,.78,;-2.27,2.12,;-3.81,2.12,;-4.58,.78,;-3.81,-.55,;-4.58,-1.88,;-6.06,-2.28,;-6.46,-3.77,;-7.95,-4.17,;-9.04,-3.08,;-10.53,-3.48,;-8.64,-1.59,;-7.15,-1.19,;-2.27,-.55,)| Show InChI InChI=1S/C23H30N6O3S/c1-33(31,32)18-10-13-28(14-11-18)20-3-2-4-21-19(20)15-25-29(21)22-9-12-24-23(27-22)26-16-5-7-17(30)8-6-16/h2-4,9,12,15-18,30H,5-8,10-11,13-14H2,1H3,(H,24,26,27)/t16-,17- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102570
(US8536172, I-19)Show SMILES CCNC(=O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:8.11,wD:5.4,(-2.41,-5.01,;-3.75,-4.24,;-5.08,-5.01,;-6.41,-4.24,;-7.75,-5.01,;-6.41,-2.7,;-5.08,-1.93,;-5.08,-.39,;-6.41,.38,;-7.75,-.39,;-7.75,-1.93,;-6.41,1.92,;-5.08,2.69,;-5.08,4.23,;-3.75,5.01,;-2.41,4.23,;-2.41,2.69,;-3.75,1.92,;-1.08,1.92,;.39,2.4,;1.29,1.15,;.39,-.09,;.71,-1.6,;-.44,-2.63,;-1.9,-2.15,;-2.22,-.65,;-1.08,.38,;2.19,-2,;2.59,-3.48,;4.08,-3.88,;5.17,-2.79,;4.77,-1.31,;3.28,-.91,;6.66,-3.19,;5.57,-4.28,;7.75,-2.1,;7.06,-4.68,)| Show InChI InChI=1S/C27H36N6O3S/c1-3-28-26(34)19-7-9-20(10-8-19)30-27-29-15-11-25(31-27)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)37(2,35)36/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,34)(H,29,30,31)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50492029
(CHEMBL2390974)Show SMILES CS(=O)(=O)CCCOc1cccc2n(ncc12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:23.24,wD:26.28,(24.35,-15.74,;23.55,-17.06,;23.51,-18.6,;24.86,-17.86,;22.01,-17.02,;21.21,-18.34,;19.67,-18.3,;18.87,-19.62,;17.33,-19.59,;16.54,-20.9,;14.99,-20.86,;14.26,-19.51,;15.06,-18.2,;14.61,-16.74,;15.88,-15.86,;17.11,-16.79,;16.6,-18.24,;13.16,-16.23,;13.16,-14.69,;11.82,-13.92,;10.49,-14.69,;10.5,-16.22,;9.16,-16.99,;9.16,-18.53,;10.49,-19.31,;10.49,-20.85,;9.16,-21.61,;9.16,-23.15,;7.83,-20.85,;7.83,-19.31,;11.83,-17,)| Show InChI InChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25)/t15-,16- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 6.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102602
(US8536172, I-51)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCn3c(C2)nnc3C(F)(F)F)n1 |r,wU:25.27,wD:28.34,(8.29,12.12,;7.2,11.03,;6.11,12.12,;8.29,9.94,;6.11,9.94,;6.51,8.46,;5.42,7.37,;3.93,7.77,;3.53,9.25,;4.62,10.34,;2.84,6.68,;3.47,5.27,;2.56,4.03,;1.03,4.19,;.4,5.59,;-1.06,6.07,;-1.06,7.61,;.4,8.08,;1.31,6.84,;-2.15,4.98,;-3.64,5.38,;-4.73,4.29,;-4.33,2.8,;-2.84,2.4,;-2.44,.92,;-3.53,-.17,;-3.13,-1.66,;-4.22,-2.75,;-5.71,-2.35,;-6.11,-.86,;-5.02,.23,;-6.8,-3.44,;-8.29,-3.04,;-6.4,-4.93,;-7.65,-5.83,;-7.48,-7.36,;-6.08,-7.99,;-4.83,-7.09,;-4.99,-5.55,;-3.59,-7.99,;-4.06,-9.46,;-5.6,-9.46,;-6.37,-10.79,;-5.6,-12.12,;-7.91,-10.79,;-7.14,-9.46,;-1.75,3.49,)| Show InChI InChI=1S/C31H36F3N9O3S/c1-47(45,46)22-10-14-40(15-11-22)24-3-2-4-25-23(24)12-16-42(25)26-9-13-35-30(37-26)36-21-7-5-20(6-8-21)28(44)41-17-18-43-27(19-41)38-39-29(43)31(32,33)34/h2-4,9,12-13,16,20-22H,5-8,10-11,14-15,17-19H2,1H3,(H,35,36,37)/t20-,21- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6.20 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102564
(US8536172, I-13)Show 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,)| Show InChI InChI=1S/C26H34N6O3S/c1-18(33)28-19-6-8-20(9-7-19)29-26-27-14-10-25(30-26)32-17-13-22-23(4-3-5-24(22)32)31-15-11-21(12-16-31)36(2,34)35/h3-5,10,13-14,17,19-21H,6-9,11-12,15-16H2,1-2H3,(H,28,33)(H,27,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102571
(US8536172, I-20)Show SMILES CCOC(=O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:8.11,wD:5.4,(-2.41,-5.01,;-3.75,-4.24,;-5.08,-5.01,;-6.41,-4.24,;-7.75,-5.01,;-6.41,-2.7,;-5.08,-1.93,;-5.08,-.39,;-6.41,.38,;-7.75,-.39,;-7.75,-1.93,;-6.41,1.92,;-5.08,2.69,;-5.08,4.23,;-3.75,5.01,;-2.41,4.23,;-2.41,2.69,;-3.75,1.92,;-1.08,1.92,;.39,2.4,;1.29,1.15,;.39,-.09,;.71,-1.6,;-.44,-2.63,;-1.9,-2.15,;-2.22,-.65,;-1.08,.38,;2.19,-2,;2.59,-3.48,;4.08,-3.88,;5.17,-2.79,;4.77,-1.31,;3.28,-.91,;6.66,-3.19,;5.57,-4.28,;7.75,-2.1,;7.06,-4.68,)| Show InChI InChI=1S/C27H35N5O4S/c1-3-36-26(33)19-7-9-20(10-8-19)29-27-28-15-11-25(30-27)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)37(2,34)35/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6.80 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50492032
(CHEMBL2392831)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(OCC3CCS(=O)(=O)C3)cccc12 |r,wU:8.11,wD:5.4,(17.22,-45.97,;18.56,-46.73,;17.79,-48.07,;19.33,-48.07,;19.89,-45.97,;19.89,-44.43,;21.22,-43.66,;21.22,-42.12,;19.89,-41.35,;18.56,-42.12,;18.56,-43.66,;19.89,-39.81,;21.22,-39.04,;21.22,-37.51,;22.55,-36.73,;23.89,-37.5,;23.89,-39.04,;22.56,-39.81,;25.34,-39.55,;26.61,-38.67,;27.83,-39.61,;27.33,-41.06,;28.06,-42.4,;29.6,-42.44,;30.37,-43.77,;31.91,-43.77,;32.81,-42.52,;34.28,-43,;34.28,-44.54,;34.9,-45.95,;35.81,-44.7,;32.81,-45.02,;27.26,-43.71,;25.72,-43.68,;24.99,-42.33,;25.79,-41.02,)| Show InChI InChI=1S/C24H31N5O5S2/c1-35(30,31)28-19-7-5-18(6-8-19)26-24-25-12-9-23(27-24)29-13-10-20-21(29)3-2-4-22(20)34-15-17-11-14-36(32,33)16-17/h2-4,9-10,12-13,17-19,28H,5-8,11,14-16H2,1H3,(H,25,26,27)/t17?,18-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50310731
(4-butyl-3-(cyclohexylmethyl)-8-(1-(4,6-dimethylpyr...)Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells |
Bioorg Med Chem Lett 19: 5401-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.122
BindingDB Entry DOI: 10.7270/Q25H7GD5 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102564
(US8536172, I-13)Show 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,)| Show InChI InChI=1S/C26H34N6O3S/c1-18(33)28-19-6-8-20(9-7-19)29-26-27-14-10-25(30-26)32-17-13-22-23(4-3-5-24(22)32)31-15-11-21(12-16-31)36(2,34)35/h3-5,10,13-14,17,19-21H,6-9,11-12,15-16H2,1-2H3,(H,28,33)(H,27,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102571
(US8536172, I-20)Show SMILES CCOC(=O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:8.11,wD:5.4,(-2.41,-5.01,;-3.75,-4.24,;-5.08,-5.01,;-6.41,-4.24,;-7.75,-5.01,;-6.41,-2.7,;-5.08,-1.93,;-5.08,-.39,;-6.41,.38,;-7.75,-.39,;-7.75,-1.93,;-6.41,1.92,;-5.08,2.69,;-5.08,4.23,;-3.75,5.01,;-2.41,4.23,;-2.41,2.69,;-3.75,1.92,;-1.08,1.92,;.39,2.4,;1.29,1.15,;.39,-.09,;.71,-1.6,;-.44,-2.63,;-1.9,-2.15,;-2.22,-.65,;-1.08,.38,;2.19,-2,;2.59,-3.48,;4.08,-3.88,;5.17,-2.79,;4.77,-1.31,;3.28,-.91,;6.66,-3.19,;5.57,-4.28,;7.75,-2.1,;7.06,-4.68,)| Show InChI InChI=1S/C27H35N5O4S/c1-3-36-26(33)19-7-9-20(10-8-19)29-27-28-15-11-25(30-27)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)37(2,34)35/h4-6,11,14-15,18-21H,3,7-10,12-13,16-17H2,1-2H3,(H,28,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102569
(US8536172, I-18)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:25.27,wD:28.34,(5.57,-3.13,;6.66,-2.04,;7.75,-.95,;7.06,-3.52,;5.17,-1.64,;4.08,-2.73,;2.59,-2.33,;2.19,-.84,;3.28,.25,;4.77,-.15,;.71,-.44,;-.44,-1.47,;-1.9,-1,;-2.22,.51,;-1.08,1.54,;-1.08,3.08,;.39,3.56,;1.29,2.31,;.39,1.06,;-2.41,3.85,;-2.41,5.39,;-3.75,6.16,;-5.08,5.39,;-5.08,3.85,;-6.41,3.08,;-6.41,1.54,;-5.08,.77,;-5.08,-.77,;-6.41,-1.54,;-7.75,-.77,;-7.75,.77,;-6.41,-3.08,;-7.75,-3.85,;-5.08,-3.85,;-5.08,-5.39,;-3.75,-6.16,;-2.41,-5.39,;-1.08,-6.16,;-2.41,-3.85,;-3.75,-3.08,;-3.75,3.08,)| Show InChI InChI=1S/C30H40N6O4S/c1-41(39,40)24-12-18-34(19-13-24)26-3-2-4-27-25(26)14-20-36(27)28-9-15-31-30(33-28)32-22-7-5-21(6-8-22)29(38)35-16-10-23(37)11-17-35/h2-4,9,14-15,20-24,37H,5-8,10-13,16-19H2,1H3,(H,31,32,33)/t21-,22- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102569
(US8536172, I-18)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:25.27,wD:28.34,(5.57,-3.13,;6.66,-2.04,;7.75,-.95,;7.06,-3.52,;5.17,-1.64,;4.08,-2.73,;2.59,-2.33,;2.19,-.84,;3.28,.25,;4.77,-.15,;.71,-.44,;-.44,-1.47,;-1.9,-1,;-2.22,.51,;-1.08,1.54,;-1.08,3.08,;.39,3.56,;1.29,2.31,;.39,1.06,;-2.41,3.85,;-2.41,5.39,;-3.75,6.16,;-5.08,5.39,;-5.08,3.85,;-6.41,3.08,;-6.41,1.54,;-5.08,.77,;-5.08,-.77,;-6.41,-1.54,;-7.75,-.77,;-7.75,.77,;-6.41,-3.08,;-7.75,-3.85,;-5.08,-3.85,;-5.08,-5.39,;-3.75,-6.16,;-2.41,-5.39,;-1.08,-6.16,;-2.41,-3.85,;-3.75,-3.08,;-3.75,3.08,)| Show InChI InChI=1S/C30H40N6O4S/c1-41(39,40)24-12-18-34(19-13-24)26-3-2-4-27-25(26)14-20-36(27)28-9-15-31-30(33-28)32-22-7-5-21(6-8-22)29(38)35-16-10-23(37)11-17-35/h2-4,9,14-15,20-24,37H,5-8,10-13,16-19H2,1H3,(H,31,32,33)/t21-,22- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 8.30 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102568
(US8536172, I-17)Show SMILES C[C@@]1(O)CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:1.1,5.8,wD:1.0,(-5.08,-3.63,;-6.41,-2.86,;-6.41,-4.4,;-5.08,-2.09,;-5.08,-.55,;-6.41,.22,;-7.75,-.55,;-7.75,-2.09,;-6.41,1.76,;-5.08,2.53,;-5.08,4.07,;-3.75,4.84,;-2.41,4.07,;-2.41,2.53,;-3.75,1.76,;-1.08,1.76,;.39,2.24,;1.29,.99,;.39,-.25,;.71,-1.76,;-.44,-2.79,;-1.9,-2.31,;-2.22,-.81,;-1.08,.22,;2.19,-2.16,;2.59,-3.65,;4.08,-4.04,;5.17,-2.96,;4.77,-1.47,;3.28,-1.07,;6.66,-3.35,;5.57,-4.44,;7.75,-2.27,;7.06,-4.84,)| Show InChI InChI=1S/C25H33N5O3S/c1-25(31)12-6-18(7-13-25)27-24-26-14-8-23(28-24)30-17-11-20-21(4-3-5-22(20)30)29-15-9-19(10-16-29)34(2,32)33/h3-5,8,11,14,17-19,31H,6-7,9-10,12-13,15-16H2,1-2H3,(H,26,27,28)/t18-,25+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102607
(US8536172, I-56)Show SMILES CCN1CCN(CC1)C(=O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:13.17,wD:10.10,(-11.01,-5.39,;-9.68,-6.16,;-8.34,-5.39,;-8.34,-3.85,;-7.01,-3.08,;-5.68,-3.85,;-5.68,-5.39,;-7.01,-6.16,;-4.34,-3.08,;-3.01,-3.85,;-4.34,-1.54,;-3.01,-.77,;-3.01,.77,;-4.34,1.54,;-5.68,.77,;-5.68,-.77,;-4.34,3.08,;-3.01,3.85,;-3.01,5.39,;-1.68,6.16,;-.34,5.39,;-.34,3.85,;-1.68,3.08,;.99,3.08,;2.46,3.56,;3.36,2.31,;2.46,1.06,;2.78,-.44,;1.63,-1.47,;.17,-1,;-.15,.51,;.99,1.54,;4.26,-.84,;4.66,-2.33,;6.15,-2.73,;7.24,-1.64,;6.84,-.15,;5.35,.25,;8.73,-2.04,;9.82,-.95,;9.13,-3.52,;10.61,-3.92,;11.01,-5.41,)| Show InChI InChI=1S/C32H41N9O2/c1-2-37-16-18-40(19-17-37)31(43)24-6-8-25(9-7-24)35-32-34-14-11-29(36-32)41-15-12-26-27(4-3-5-28(26)41)38-20-22-39(23-21-38)30(42)10-13-33/h3-5,11-12,14-15,24-25H,2,6-10,16-23H2,1H3,(H,34,35,36)/t24-,25- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102582
(US8536172, I-31)Show SMILES CCO[C@@H]1CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:13.17,3.2,wD:10.10,(-11.52,-3.43,;-9.98,-3.43,;-9.21,-4.77,;-7.67,-4.77,;-6.76,-6.01,;-5.3,-5.54,;-5.3,-4,;-6.76,-3.52,;-3.96,-3.23,;-2.63,-4,;-3.96,-1.69,;-2.63,-.92,;-2.63,.62,;-3.96,1.39,;-5.3,.62,;-5.3,-.92,;-3.96,2.93,;-2.63,3.7,;-2.63,5.24,;-1.3,6.01,;.04,5.24,;.04,3.7,;-1.3,2.93,;1.37,2.93,;2.83,3.41,;3.74,2.16,;2.83,.92,;3.16,-.59,;2.01,-1.62,;.55,-1.14,;.23,.36,;1.37,1.39,;4.64,-.99,;5.04,-2.48,;6.53,-2.87,;7.62,-1.79,;7.22,-.3,;5.73,.1,;9.11,-2.18,;9.5,-3.67,;10.19,-1.09,;8.02,-3.27,)| Show InChI InChI=1S/C31H42N6O4S/c1-3-41-24-12-17-36(21-24)30(38)22-7-9-23(10-8-22)33-31-32-16-11-29(34-31)37-20-15-26-27(5-4-6-28(26)37)35-18-13-25(14-19-35)42(2,39)40/h4-6,11,15-16,20,22-25H,3,7-10,12-14,17-19,21H2,1-2H3,(H,32,33,34)/t22-,23-,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 9.60 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50310730
(4-butyl-3-(cyclohexylmethyl)-8-(1-(2,6-dimethylben...)Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C Show InChI InChI=1S/C33H51N3O3/c1-5-6-15-28-33(39-31(38)36(28)24-27-13-8-7-9-14-27)18-22-35(23-19-33)32(4)16-20-34(21-17-32)30(37)29-25(2)11-10-12-26(29)3/h10-12,27-28H,5-9,13-24H2,1-4H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells |
Bioorg Med Chem Lett 19: 5401-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.122
BindingDB Entry DOI: 10.7270/Q25H7GD5 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50310747
((5S)-5-butyl-9-(1-(2,4-dimethylnicotinoyl)-4-methy...)Show SMILES CCCC[C@H]1CN(CC2CCCCO2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C |r| Show InChI InChI=1S/C32H50N4O4/c1-5-6-9-26-22-35(23-27-10-7-8-21-39-27)30(38)40-32(26)14-19-36(20-15-32)31(4)12-17-34(18-13-31)29(37)28-24(2)11-16-33-25(28)3/h11,16,26-27H,5-10,12-15,17-23H2,1-4H3/t26-,27?/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells |
Bioorg Med Chem Lett 19: 5401-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.122
BindingDB Entry DOI: 10.7270/Q25H7GD5 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102562
(US8536172, I-11)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CO |r,wU:8.11,wD:5.4,(-8.81,-3.47,;-7.48,-4.24,;-7.48,-5.78,;-6.14,-5.01,;-6.14,-3.47,;-6.14,-1.93,;-4.81,-1.16,;-4.81,.38,;-6.14,1.15,;-7.48,.38,;-7.48,-1.16,;-6.14,2.69,;-4.81,3.46,;-4.81,5,;-3.48,5.78,;-2.14,5,;-2.14,3.46,;-3.48,2.69,;-.81,2.69,;.66,3.17,;1.56,1.92,;.66,.68,;.98,-.83,;-.17,-1.86,;-1.63,-1.38,;-1.95,.12,;-.81,1.15,;2.46,-1.23,;2.86,-2.71,;4.35,-3.11,;5.44,-2.02,;5.04,-.54,;3.55,-.14,;6.93,-2.42,;8.01,-1.33,;7.32,-3.91,;8.81,-4.31,)| Show InChI InChI=1S/C25H33N7O4S/c1-37(35,36)29-19-7-5-18(6-8-19)27-25-26-11-9-23(28-25)32-12-10-20-21(3-2-4-22(20)32)30-13-15-31(16-14-30)24(34)17-33/h2-4,9-12,18-19,29,33H,5-8,13-17H2,1H3,(H,26,27,28)/t18-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102562
(US8536172, I-11)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CO |r,wU:8.11,wD:5.4,(-8.81,-3.47,;-7.48,-4.24,;-7.48,-5.78,;-6.14,-5.01,;-6.14,-3.47,;-6.14,-1.93,;-4.81,-1.16,;-4.81,.38,;-6.14,1.15,;-7.48,.38,;-7.48,-1.16,;-6.14,2.69,;-4.81,3.46,;-4.81,5,;-3.48,5.78,;-2.14,5,;-2.14,3.46,;-3.48,2.69,;-.81,2.69,;.66,3.17,;1.56,1.92,;.66,.68,;.98,-.83,;-.17,-1.86,;-1.63,-1.38,;-1.95,.12,;-.81,1.15,;2.46,-1.23,;2.86,-2.71,;4.35,-3.11,;5.44,-2.02,;5.04,-.54,;3.55,-.14,;6.93,-2.42,;8.01,-1.33,;7.32,-3.91,;8.81,-4.31,)| Show InChI InChI=1S/C25H33N7O4S/c1-37(35,36)29-19-7-5-18(6-8-19)27-25-26-11-9-23(28-25)32-12-10-20-21(3-2-4-22(20)32)30-13-15-31(16-14-30)24(34)17-33/h2-4,9-12,18-19,29,33H,5-8,13-17H2,1H3,(H,26,27,28)/t18-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102556
(US8536172, I-5)Show SMILES CN([C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(C)=O)S(C)(=O)=O |r,wU:5.8,wD:2.1,(-4.41,-4.24,;-5.75,-3.47,;-5.75,-1.93,;-4.41,-1.16,;-4.41,.38,;-5.75,1.15,;-7.08,.38,;-7.08,-1.16,;-5.75,2.69,;-4.41,3.46,;-4.41,5,;-3.08,5.78,;-1.74,5,;-1.74,3.46,;-3.08,2.69,;-.41,2.69,;1.05,3.17,;1.96,1.92,;1.05,.68,;1.37,-.83,;.23,-1.86,;-1.24,-1.38,;-1.56,.12,;-.41,1.15,;2.86,-1.23,;3.26,-2.71,;4.75,-3.11,;5.84,-2.02,;5.44,-.54,;3.95,-.14,;7.32,-2.42,;7.72,-3.91,;8.41,-1.33,;-7.08,-4.24,;-8.41,-3.47,;-7.08,-5.78,;-7.85,-2.9,)| Show InChI InChI=1S/C26H35N7O3S/c1-19(34)31-15-17-32(18-16-31)23-5-4-6-24-22(23)12-14-33(24)25-11-13-27-26(29-25)28-20-7-9-21(10-8-20)30(2)37(3,35)36/h4-6,11-14,20-21H,7-10,15-18H2,1-3H3,(H,27,28,29)/t20-,21- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 10.3 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102561
(US8536172, I-10)Show SMILES CC(=O)OCC(=O)N1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)NS(C)(=O)=O)n1 |r,wU:28.30,wD:31.37,(9.75,-5.64,;8.27,-5.24,;7.18,-6.33,;7.87,-3.75,;6.38,-3.35,;5.98,-1.87,;7.07,-.78,;4.49,-1.47,;3.41,-2.56,;1.92,-2.16,;1.52,-.67,;2.61,.42,;4.1,.02,;.03,-.27,;-1.11,-1.3,;-2.58,-.83,;-2.9,.68,;-1.75,1.71,;-1.75,3.25,;-.29,3.73,;.62,2.48,;-.29,1.23,;-3.09,4.02,;-3.09,5.56,;-4.42,6.33,;-5.75,5.56,;-5.75,4.02,;-7.09,3.25,;-7.09,1.71,;-5.75,.94,;-5.75,-.6,;-7.09,-1.37,;-8.42,-.6,;-8.42,.94,;-7.09,-2.91,;-8.42,-3.68,;-9.75,-2.91,;-8.42,-5.22,;-7.09,-4.45,;-4.42,3.25,)| Show InChI InChI=1S/C27H35N7O5S/c1-19(35)39-18-26(36)33-16-14-32(15-17-33)23-4-3-5-24-22(23)11-13-34(24)25-10-12-28-27(30-25)29-20-6-8-21(9-7-20)31-40(2,37)38/h3-5,10-13,20-21,31H,6-9,14-18H2,1-2H3,(H,28,29,30)/t20-,21- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 10.4 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102567
(US8536172, I-16)Show SMILES C[C@]1(O)CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:5.8,1.0,wD:1.1,(-5.08,-3.63,;-6.41,-2.86,;-6.41,-4.4,;-5.08,-2.09,;-5.08,-.55,;-6.41,.22,;-7.75,-.55,;-7.75,-2.09,;-6.41,1.76,;-5.08,2.53,;-5.08,4.07,;-3.75,4.84,;-2.41,4.07,;-2.41,2.53,;-3.75,1.76,;-1.08,1.76,;.39,2.24,;1.29,.99,;.39,-.25,;.71,-1.76,;-.44,-2.79,;-1.9,-2.31,;-2.22,-.81,;-1.08,.22,;2.19,-2.16,;2.59,-3.65,;4.08,-4.04,;5.17,-2.96,;4.77,-1.47,;3.28,-1.07,;6.66,-3.35,;5.57,-4.44,;7.75,-2.27,;7.06,-4.84,)| Show InChI InChI=1S/C25H33N5O3S/c1-25(31)12-6-18(7-13-25)27-24-26-14-8-23(28-24)30-17-11-20-21(4-3-5-22(20)30)29-15-9-19(10-16-29)34(2,32)33/h3-5,8,11,14,17-19,31H,6-7,9-10,12-13,15-16H2,1-2H3,(H,26,27,28)/t18-,25- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 11.7 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102604
(US8536172, I-53)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCn3cnnc3C2)n1 |r,wU:25.27,wD:28.34,(8.29,10.79,;7.2,9.7,;6.11,10.79,;8.29,8.61,;6.11,8.61,;6.51,7.12,;5.42,6.03,;3.93,6.43,;3.53,7.92,;4.62,9.01,;2.84,5.34,;3.47,3.94,;2.56,2.69,;1.03,2.85,;.4,4.26,;-1.06,4.74,;-1.06,6.28,;.4,6.75,;1.31,5.51,;-2.15,3.65,;-3.64,4.04,;-4.73,2.96,;-4.33,1.47,;-2.84,1.07,;-2.44,-.42,;-3.53,-1.51,;-3.13,-2.99,;-4.22,-4.08,;-5.71,-3.68,;-6.11,-2.2,;-5.02,-1.11,;-6.8,-4.77,;-8.29,-4.38,;-6.4,-6.26,;-7.64,-7.17,;-7.48,-8.7,;-6.08,-9.32,;-5.6,-10.79,;-4.06,-10.79,;-3.59,-9.32,;-4.83,-8.42,;-4.99,-6.89,;-1.75,2.16,)| Show InChI InChI=1S/C30H37N9O3S/c1-43(41,42)23-10-14-36(15-11-23)25-3-2-4-26-24(25)12-16-39(26)27-9-13-31-30(34-27)33-22-7-5-21(6-8-22)29(40)37-17-18-38-20-32-35-28(38)19-37/h2-4,9,12-13,16,20-23H,5-8,10-11,14-15,17-19H2,1H3,(H,31,33,34)/t21-,22- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 11.7 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50492031
(CHEMBL2392839)Show SMILES CCOC1CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:13.17,wD:10.10,(54.24,-52.52,;55.78,-52.68,;56.68,-51.44,;58.21,-51.6,;58.98,-52.93,;60.49,-52.61,;60.65,-51.07,;59.24,-50.45,;61.98,-50.3,;63.32,-51.07,;61.98,-48.76,;63.31,-48,;63.31,-46.46,;61.98,-45.68,;60.66,-46.46,;60.66,-48,;61.98,-44.14,;63.32,-43.37,;63.31,-41.84,;64.64,-41.07,;65.98,-41.84,;65.98,-43.38,;64.65,-44.15,;67.44,-43.89,;68.7,-43.01,;69.93,-43.94,;69.42,-45.39,;70.15,-46.74,;69.36,-48.05,;67.81,-48.01,;67.08,-46.66,;67.88,-45.35,;71.69,-46.77,;72.43,-48.12,;73.96,-48.16,;74.77,-46.85,;74.03,-45.49,;72.49,-45.45,;76.31,-46.89,;77.04,-48.24,;77.66,-46.15,;76.35,-45.35,)| Show InChI InChI=1S/C31H42N6O4S/c1-3-41-24-12-17-36(21-24)30(38)22-7-9-23(10-8-22)33-31-32-16-11-29(34-31)37-20-15-26-27(5-4-6-28(26)37)35-18-13-25(14-19-35)42(2,39)40/h4-6,11,15-16,20,22-25H,3,7-10,12-14,17-19,21H2,1-2H3,(H,32,33,34)/t22-,23-,24? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50310744
((S)-5-butyl-9-(1-(4,6-dimethyl-2-oxo-2H-pyran-5-ca...)Show SMILES CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(=O)oc1C |r| Show InChI InChI=1S/C32H49N3O6/c1-5-6-7-26-22-34(21-25-8-18-39-19-9-25)30(38)41-32(26)12-16-35(17-13-32)31(4)10-14-33(15-11-31)29(37)28-23(2)20-27(36)40-24(28)3/h20,25-26H,5-19,21-22H2,1-4H3/t26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells |
Bioorg Med Chem Lett 19: 5401-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.122
BindingDB Entry DOI: 10.7270/Q25H7GD5 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 9
(Homo sapiens (Human)) | BDBM102604
(US8536172, I-53)Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCn3cnnc3C2)n1 |r,wU:25.27,wD:28.34,(8.29,10.79,;7.2,9.7,;6.11,10.79,;8.29,8.61,;6.11,8.61,;6.51,7.12,;5.42,6.03,;3.93,6.43,;3.53,7.92,;4.62,9.01,;2.84,5.34,;3.47,3.94,;2.56,2.69,;1.03,2.85,;.4,4.26,;-1.06,4.74,;-1.06,6.28,;.4,6.75,;1.31,5.51,;-2.15,3.65,;-3.64,4.04,;-4.73,2.96,;-4.33,1.47,;-2.84,1.07,;-2.44,-.42,;-3.53,-1.51,;-3.13,-2.99,;-4.22,-4.08,;-5.71,-3.68,;-6.11,-2.2,;-5.02,-1.11,;-6.8,-4.77,;-8.29,-4.38,;-6.4,-6.26,;-7.64,-7.17,;-7.48,-8.7,;-6.08,-9.32,;-5.6,-10.79,;-4.06,-10.79,;-3.59,-9.32,;-4.83,-8.42,;-4.99,-6.89,;-1.75,2.16,)| Show InChI InChI=1S/C30H37N9O3S/c1-43(41,42)23-10-14-36(15-11-23)25-3-2-4-26-24(25)12-16-39(26)27-9-13-31-30(34-27)33-22-7-5-21(6-8-22)29(40)37-17-18-38-20-32-35-28(38)19-37/h2-4,9,12-13,16,20-23H,5-8,10-11,14-15,17-19H2,1H3,(H,31,33,34)/t21-,22- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102568
(US8536172, I-17)Show SMILES C[C@@]1(O)CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:1.1,5.8,wD:1.0,(-5.08,-3.63,;-6.41,-2.86,;-6.41,-4.4,;-5.08,-2.09,;-5.08,-.55,;-6.41,.22,;-7.75,-.55,;-7.75,-2.09,;-6.41,1.76,;-5.08,2.53,;-5.08,4.07,;-3.75,4.84,;-2.41,4.07,;-2.41,2.53,;-3.75,1.76,;-1.08,1.76,;.39,2.24,;1.29,.99,;.39,-.25,;.71,-1.76,;-.44,-2.79,;-1.9,-2.31,;-2.22,-.81,;-1.08,.22,;2.19,-2.16,;2.59,-3.65,;4.08,-4.04,;5.17,-2.96,;4.77,-1.47,;3.28,-1.07,;6.66,-3.35,;5.57,-4.44,;7.75,-2.27,;7.06,-4.84,)| Show InChI InChI=1S/C25H33N5O3S/c1-25(31)12-6-18(7-13-25)27-24-26-14-8-23(28-24)30-17-11-20-21(4-3-5-22(20)30)29-15-9-19(10-16-29)34(2,32)33/h3-5,8,11,14,17-19,31H,6-7,9-10,12-13,15-16H2,1-2H3,(H,26,27,28)/t18-,25+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto
Curated by ChEMBL
| Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr... |
Bioorg Med Chem Lett 23: 3565-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102583
(US8536172, I-32)Show SMILES CCO[C@H]1CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:13.17,wD:10.10,3.2,(-11.03,-3.43,;-9.49,-3.43,;-8.72,-4.77,;-7.18,-4.77,;-6.28,-6.01,;-4.81,-5.54,;-4.81,-4,;-6.28,-3.52,;-3.48,-3.23,;-2.14,-4,;-3.48,-1.69,;-2.14,-.92,;-2.14,.62,;-3.48,1.39,;-4.81,.62,;-4.81,-.92,;-3.48,2.93,;-2.14,3.7,;-2.14,5.24,;-.81,6.01,;.52,5.24,;.52,3.7,;-.81,2.93,;1.86,2.93,;3.32,3.41,;4.23,2.16,;3.32,.92,;3.64,-.59,;2.5,-1.62,;1.03,-1.14,;.71,.36,;1.86,1.39,;5.13,-.99,;5.53,-2.48,;7.02,-2.87,;8.1,-1.79,;7.71,-.3,;6.22,.1,;9.59,-2.18,;9.99,-3.67,;10.68,-1.09,;8.5,-3.27,)| Show InChI InChI=1S/C31H42N6O4S/c1-3-41-24-12-17-36(21-24)30(38)22-7-9-23(10-8-22)33-31-32-16-11-29(34-31)37-20-15-26-27(5-4-6-28(26)37)35-18-13-25(14-19-35)42(2,39)40/h4-6,11,15-16,20,22-25H,3,7-10,12-14,17-19,21H2,1-2H3,(H,32,33,34)/t22-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 12.4 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102614
(US8536172, I-63)Show SMILES CC(=O)N1CCN(CC1)c1cccc2n(cc(C(N)=O)c12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:27.29,wD:30.33,(8.1,-1.52,;7.33,-.18,;8.1,1.15,;5.79,-.18,;5.02,-1.52,;3.48,-1.52,;2.71,-.18,;3.48,1.15,;5.02,1.15,;1.17,-.18,;.4,-1.52,;-1.14,-1.52,;-1.91,-.18,;-1.14,1.15,;-1.61,2.62,;-.37,3.52,;.88,2.62,;2.21,3.39,;3.54,2.62,;2.21,4.93,;.4,1.15,;-3.1,3.01,;-3.5,4.5,;-4.99,4.9,;-6.08,3.81,;-5.68,2.32,;-6.77,1.23,;-6.77,-.31,;-5.43,-1.08,;-5.43,-2.62,;-6.77,-3.39,;-6.77,-4.93,;-8.1,-2.62,;-8.1,-1.08,;-4.19,1.93,)| Show InChI InChI=1S/C25H31N7O3/c1-16(33)30-11-13-31(14-12-30)20-3-2-4-21-23(20)19(24(26)35)15-32(21)22-9-10-27-25(29-22)28-17-5-7-18(34)8-6-17/h2-4,9-10,15,17-18,34H,5-8,11-14H2,1H3,(H2,26,35)(H,27,28,29)/t17-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 12.4 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102578
(US8536172, I-27)Show SMILES OC[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:5.8,wD:2.1,(-5.68,-4.22,;-7.01,-3.45,;-7.01,-1.91,;-5.68,-1.14,;-5.68,.4,;-7.01,1.17,;-8.34,.4,;-8.34,-1.14,;-7.01,2.71,;-5.68,3.48,;-5.68,5.02,;-4.34,5.79,;-3.01,5.02,;-3.01,3.48,;-4.34,2.71,;-1.68,2.71,;-.21,3.18,;.69,1.94,;-.21,.69,;.11,-.82,;-1.04,-1.85,;-2.5,-1.37,;-2.82,.13,;-1.68,1.17,;1.6,-1.22,;2,-2.7,;3.48,-3.1,;4.57,-2.01,;4.17,-.53,;2.69,-.13,;6.06,-2.41,;7.15,-1.32,;6.46,-3.9,;7.95,-4.3,;8.34,-5.79,)| Show InChI InChI=1S/C26H31N7O2/c27-11-8-25(35)32-16-14-31(15-17-32)22-2-1-3-23-21(22)10-13-33(23)24-9-12-28-26(30-24)29-20-6-4-19(18-34)5-7-20/h1-3,9-10,12-13,19-20,34H,4-8,14-18H2,(H,28,29,30)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 12.8 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102593
(US8536172, I-42)Show SMILES CS(=O)(=O)C[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:8.11,wD:5.4,(-8.37,-5.78,;-8.37,-4.24,;-9.7,-3.46,;-9.7,-5.01,;-7.03,-3.47,;-7.03,-1.93,;-5.7,-1.16,;-5.7,.38,;-7.03,1.15,;-8.37,.38,;-8.37,-1.16,;-7.03,2.69,;-5.7,3.46,;-5.7,5,;-4.37,5.78,;-3.03,5,;-3.03,3.46,;-4.37,2.69,;-1.7,2.69,;-.23,3.17,;.67,1.92,;-.23,.68,;.09,-.83,;-1.06,-1.86,;-2.52,-1.38,;-2.84,.12,;-1.7,1.15,;1.57,-1.23,;1.97,-2.71,;3.46,-3.11,;4.55,-2.02,;4.15,-.54,;2.66,-.14,;6.04,-2.42,;6.43,-3.91,;7.12,-1.33,;8.61,-1.73,;9.7,-.64,)| Show InChI InChI=1S/C27H33N7O3S/c1-38(36,37)19-20-5-7-21(8-6-20)30-27-29-13-10-25(31-27)34-14-11-22-23(3-2-4-24(22)34)32-15-17-33(18-16-32)26(35)9-12-28/h2-4,10-11,13-14,20-21H,5-9,15-19H2,1H3,(H,29,30,31)/t20-,21- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 13.6 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102615
(US8536172, I-64)Show SMILES CC(=O)N1CCN(CC1)c1cccc2n(cc(C(N)=O)c12)-c1ccnc(N[C@H]2CC[C@H](CS(C)(=O)=O)CC2)n1 |r,wU:27.29,wD:30.33,(8.77,-.46,;8,.87,;8.77,2.2,;6.46,.87,;5.69,-.46,;4.15,-.46,;3.38,.87,;4.15,2.2,;5.69,2.2,;1.84,.87,;1.07,-.46,;-.47,-.46,;-1.24,.87,;-.47,2.2,;-.95,3.67,;.3,4.57,;1.54,3.67,;2.88,4.44,;4.21,3.67,;2.88,5.98,;1.07,2.2,;-2.44,4.07,;-2.83,5.55,;-4.32,5.95,;-5.41,4.86,;-5.01,3.38,;-6.1,2.29,;-6.1,.75,;-4.77,-.02,;-4.77,-1.56,;-6.1,-2.33,;-6.1,-3.87,;-7.43,-4.64,;-8.77,-3.87,;-8.2,-5.98,;-6.66,-5.98,;-7.43,-1.56,;-7.43,-.02,;-3.52,2.98,)| Show InChI InChI=1S/C27H35N7O4S/c1-18(35)32-12-14-33(15-13-32)22-4-3-5-23-25(22)21(26(28)36)16-34(23)24-10-11-29-27(31-24)30-20-8-6-19(7-9-20)17-39(2,37)38/h3-5,10-11,16,19-20H,6-9,12-15,17H2,1-2H3,(H2,28,36)(H,29,30,31)/t19-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 13.9 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM102559
(US8536172, I-8)Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)S(N)(=O)=O |r,wU:8.11,wD:5.4,(-8.64,-3.47,;-7.3,-4.24,;-7.3,-5.78,;-5.97,-5.01,;-5.97,-3.47,;-5.97,-1.93,;-4.64,-1.16,;-4.64,.38,;-5.97,1.15,;-7.3,.38,;-7.3,-1.16,;-5.97,2.69,;-4.64,3.46,;-4.64,5,;-3.3,5.78,;-1.97,5,;-1.97,3.46,;-3.3,2.69,;-.64,2.69,;.83,3.17,;1.73,1.92,;.83,.68,;1.15,-.83,;0,-1.86,;-1.46,-1.38,;-1.78,.12,;-.64,1.15,;2.64,-1.23,;3.03,-2.71,;4.52,-3.11,;5.61,-2.02,;5.21,-.54,;3.72,-.14,;7.1,-2.42,;7.5,-3.91,;8.19,-1.33,;8.64,-2.42,)| Show InChI InChI=1S/C23H32N8O4S2/c1-36(32,33)28-18-7-5-17(6-8-18)26-23-25-11-9-22(27-23)31-12-10-19-20(3-2-4-21(19)31)29-13-15-30(16-14-29)37(24,34)35/h2-4,9-12,17-18,28H,5-8,13-16H2,1H3,(H2,24,34,35)(H,25,26,27)/t17-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Roche Palo Alto LLC
US Patent
| Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. |
US Patent US8536172 (2013)
BindingDB Entry DOI: 10.7270/Q23N222K |
More data for this
Ligand-Target Pair | |
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