Found 747 hits with Last Name = 'sinclair' and Initial = 'pj' 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 |
|---|
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301603
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)/t20-,26-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301619
((S)-3-((S)-1-(4-(5-(2-aminopyrimidin-4-yl)-1H-benz...)Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccnc(N)n1)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C33H33N11O/c1-21(29-19-43(17-16-42(29)2)33(45)40-26-9-5-7-22-6-3-4-8-24(22)26)38-32-36-15-13-30(41-32)44-20-37-27-18-23(10-11-28(27)44)25-12-14-35-31(34)39-25/h3-15,18,20-21,29H,16-17,19H2,1-2H3,(H,40,45)(H2,34,35,39)(H,36,38,41)/t21-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301604
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)Show SMILES CCN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C30H32N8O/c1-3-36-17-18-37(30(39)34-24-13-8-10-22-9-4-5-11-23(22)24)19-27(36)21(2)33-29-31-16-15-28(35-29)38-20-32-25-12-6-7-14-26(25)38/h4-16,20-21,27H,3,17-19H2,1-2H3,(H,34,39)(H,31,33,35)/t21-,27-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175747
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(19.17,-37.34,;17.84,-38.12,;18.62,-39.45,;17.07,-36.79,;16.51,-38.89,;16.51,-40.43,;15.18,-41.2,;13.84,-40.43,;13.83,-38.89,;15.17,-38.12,;12.51,-41.21,;12.51,-42.76,;11.17,-43.53,;11.18,-45.07,;9.84,-45.84,;9.84,-47.37,;11.17,-48.15,;12.51,-47.37,;12.51,-45.83,;13.84,-45.06,;9.84,-42.76,;8.51,-43.54,;7.17,-42.76,;7.17,-41.22,;5.84,-40.45,;8.51,-40.45,;8.51,-38.92,;7.18,-38.15,;5.85,-38.92,;7.18,-36.61,;8.52,-35.84,;9.85,-36.61,;9.85,-38.15,;11.18,-38.92,;9.84,-41.22,;11.17,-40.45,)| Show InChI InChI=1S/C30H29Cl3N2O/c1-30(2,3)34-15-13-19(14-16-34)20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301624
((S)-4-methyl-N(S)-4-methyl-N-(naphthalen-1-yl)-3-(...)Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccncc1)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C34H33N9O/c1-23(31-21-42(19-18-41(31)2)34(44)39-28-9-5-7-25-6-3-4-8-27(25)28)38-33-36-17-14-32(40-33)43-22-37-29-20-26(10-11-30(29)43)24-12-15-35-16-13-24/h3-17,20,22-23,31H,18-19,21H2,1-2H3,(H,39,44)(H,36,38,40)/t23-,31-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.120 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175745
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.3,.54,;3.97,-.23,;4.75,-1.56,;3.2,1.1,;2.64,-1,;2.64,-2.54,;1.31,-3.31,;-.03,-2.54,;-.04,-1.01,;1.3,-.23,;-1.36,-3.31,;-1.35,-4.86,;-2.69,-5.64,;-2.69,-7.17,;-4.03,-7.94,;-4.03,-9.48,;-2.69,-10.25,;-2.69,-11.79,;-1.35,-9.47,;-1.36,-7.94,;-.03,-7.16,;-4.03,-4.86,;-5.36,-5.63,;-6.69,-4.85,;-6.69,-3.31,;-8.02,-2.53,;-5.34,-2.55,;-5.33,-1.01,;-6.66,-.24,;-8,-1,;-6.66,1.3,;-5.31,2.07,;-3.98,1.29,;-3.99,-.25,;-2.67,-1.03,;-4.02,-3.32,;-2.69,-2.55,)| Show InChI InChI=1S/C30H28Cl2F2N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(33)17-26(21)34)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301605
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)Show SMILES CC(C)CN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C32H36N8O/c1-22(2)19-38-17-18-39(32(41)36-26-13-8-10-24-9-4-5-11-25(24)26)20-29(38)23(3)35-31-33-16-15-30(37-31)40-21-34-27-12-6-7-14-28(27)40/h4-16,21-23,29H,17-20H2,1-3H3,(H,36,41)(H,33,35,37)/t23-,29-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301607
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@@H]1CN(CCN1c1ccncc1)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C33H31N9O/c1-23(37-32-35-18-15-31(39-32)42-22-36-28-10-4-5-12-29(28)42)30-21-40(19-20-41(30)25-13-16-34-17-14-25)33(43)38-27-11-6-8-24-7-2-3-9-26(24)27/h2-18,22-23,30H,19-21H2,1H3,(H,38,43)(H,35,37,39)/t23-,30-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222627
(CHEMBL356125)Show SMILES CC(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(15.97,6.5,;15.96,4.96,;17.29,4.19,;14.61,4.2,;14.61,2.66,;13.28,1.91,;11.95,2.68,;11.95,4.22,;13.28,4.97,;10.62,1.91,;10.62,.37,;9.27,-.4,;9.27,-1.94,;7.92,-2.69,;7.92,-4.23,;9.25,-5.02,;10.59,-4.25,;10.59,-2.71,;11.92,-1.92,;7.94,.37,;6.61,-.4,;5.28,.39,;5.28,1.91,;3.95,2.68,;6.63,2.68,;6.63,4.22,;7.96,4.99,;9.29,4.22,;7.96,6.53,;6.63,7.32,;5.3,6.53,;5.3,4.99,;3.95,4.24,;7.96,1.91,;9.29,2.68,)| Show InChI InChI=1S/C29H27Cl3N2O/c1-18(2)33-14-12-19(13-15-33)20-16-23(21-6-3-4-7-24(21)30)22-10-11-28(35)34(27(22)17-20)29-25(31)8-5-9-26(29)32/h3-11,16-19H,12-15H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222624
(CHEMBL357598)Show SMILES Clc1ccccc1-c1nc(NC2CCNCC2)cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12 |(10.11,-3.62,;8.78,-4.39,;8.78,-5.93,;7.43,-6.7,;6.1,-5.93,;6.11,-4.39,;7.45,-3.62,;7.47,-2.1,;8.8,-1.33,;8.8,.21,;10.13,.97,;11.46,.2,;12.79,.97,;14.12,.19,;14.12,-1.36,;12.79,-2.12,;11.46,-1.34,;7.47,.98,;6.14,.23,;4.81,.98,;4.81,2.52,;6.14,3.29,;7.47,2.52,;6.14,4.85,;4.81,5.62,;3.48,4.83,;3.48,3.29,;2.15,2.54,;3.48,.23,;2.13,1,;3.46,-1.31,;4.79,-2.08,;6.14,-1.31,)| Show InChI InChI=1S/C25H21Cl3N4O/c26-18-5-2-1-4-16(18)24-17-8-9-23(33)32(25-19(27)6-3-7-20(25)28)21(17)14-22(31-24)30-15-10-12-29-13-11-15/h1-9,14-15,29H,10-13H2,(H,30,31) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301594
(3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylam...)Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CN(CCN1C)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301594
(3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylam...)Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CN(CCN1C)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175762
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)Show SMILES CC1(C)CC(=CC(C)(C)N1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |c:4,(2.04,.58,;2.06,2.12,;3.39,2.89,;.73,1.35,;-.61,2.12,;-.61,3.66,;.72,4.43,;2.05,5.21,;-.61,5.2,;2.06,3.66,;-1.94,1.34,;-1.94,-.21,;-3.27,-.98,;-3.27,-2.51,;-4.61,-3.28,;-4.61,-4.82,;-3.27,-5.59,;-3.27,-7.13,;-1.94,-4.81,;-1.94,-3.28,;-.61,-2.5,;-4.61,-.21,;-5.94,-.98,;-7.28,-.21,;-7.28,1.34,;-8.61,2.11,;-5.94,2.1,;-5.94,3.64,;-7.27,4.4,;-8.6,3.63,;-7.27,5.94,;-5.93,6.72,;-4.6,5.94,;-4.6,4.41,;-3.27,3.63,;-4.61,1.34,;-3.28,2.11,)| Show InChI InChI=1S/C30H26Cl3FN2O/c1-29(2)15-18(16-30(3,4)35-29)17-12-22(20-9-8-19(34)14-25(20)33)21-10-11-27(37)36(26(21)13-17)28-23(31)6-5-7-24(28)32/h5-15,35H,16H2,1-4H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.260 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175758
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(36.13,-13.37,;34.8,-14.15,;35.58,-15.48,;34.03,-12.81,;33.47,-14.92,;33.47,-16.46,;32.14,-17.22,;30.8,-16.46,;30.79,-14.92,;32.13,-14.15,;29.47,-17.23,;29.47,-18.78,;28.13,-19.55,;28.14,-21.09,;26.8,-21.86,;26.8,-23.4,;28.13,-24.17,;28.14,-25.71,;29.47,-23.39,;29.47,-21.85,;30.8,-21.08,;26.8,-18.78,;25.47,-19.56,;24.13,-18.79,;24.13,-17.24,;22.8,-16.47,;25.47,-16.47,;25.47,-14.94,;24.14,-14.17,;22.81,-14.95,;24.14,-12.64,;25.48,-11.86,;26.81,-12.63,;26.81,-14.17,;28.14,-14.94,;26.8,-17.24,;28.13,-16.47,)| Show InChI InChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175760
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2c1 |(36.23,-35.35,;34.9,-36.13,;35.68,-37.46,;34.13,-34.8,;33.57,-36.9,;33.57,-38.44,;32.24,-39.21,;30.9,-38.44,;30.9,-36.9,;32.23,-36.13,;29.57,-39.22,;29.57,-40.77,;28.24,-41.54,;28.24,-43.08,;26.9,-43.84,;26.9,-45.38,;28.24,-46.15,;28.24,-47.69,;29.57,-45.38,;29.57,-43.84,;30.9,-43.07,;26.9,-40.77,;25.57,-41.55,;24.23,-40.77,;24.23,-39.23,;22.9,-38.46,;25.57,-38.46,;25.57,-36.92,;24.24,-36.16,;22.91,-36.93,;24.24,-34.62,;25.58,-33.85,;26.91,-34.62,;26.91,-36.16,;28.24,-36.93,;26.9,-39.23,;28.23,-38.46,)| Show InChI InChI=1S/C30H28ClF3N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(32)17-24(21)31)22-9-10-28(37)36(27(22)16-19)29-25(33)5-4-6-26(29)34/h4-10,15-18H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175758
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(36.13,-13.37,;34.8,-14.15,;35.58,-15.48,;34.03,-12.81,;33.47,-14.92,;33.47,-16.46,;32.14,-17.22,;30.8,-16.46,;30.79,-14.92,;32.13,-14.15,;29.47,-17.23,;29.47,-18.78,;28.13,-19.55,;28.14,-21.09,;26.8,-21.86,;26.8,-23.4,;28.13,-24.17,;28.14,-25.71,;29.47,-23.39,;29.47,-21.85,;30.8,-21.08,;26.8,-18.78,;25.47,-19.56,;24.13,-18.79,;24.13,-17.24,;22.8,-16.47,;25.47,-16.47,;25.47,-14.94,;24.14,-14.17,;22.81,-14.95,;24.14,-12.64,;25.48,-11.86,;26.81,-12.63,;26.81,-14.17,;28.14,-14.94,;26.8,-17.24,;28.13,-16.47,)| Show InChI InChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175761
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1Cl |(3.3,5.4,;1.97,4.62,;2.74,3.29,;1.2,5.95,;.64,3.85,;.63,2.31,;-.69,1.54,;-2.04,2.31,;-2.04,3.85,;-.7,4.62,;-3.37,1.53,;-4.7,2.3,;-6.03,1.52,;-7.36,2.29,;-7.36,3.83,;-8.69,4.59,;-10.02,3.82,;-8.7,6.13,;-7.36,6.9,;-6.02,6.13,;-6.02,4.59,;-4.69,3.82,;-8.7,1.52,;-10.04,2.29,;-8.7,-.02,;-7.36,-.8,;-6.03,-.02,;-4.7,-.79,;-3.36,-.02,;-4.7,-2.33,;-6.03,-3.1,;-6.03,-4.63,;-4.7,-5.41,;-4.7,-6.95,;-3.36,-4.63,;-3.37,-3.09,;-2.03,-2.32,)| Show InChI InChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(33)15-23(19)32)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301618
((S)-3-((S)-1-(4-(5-(3-ethyl-2-oxoimidazolidin-1-yl...)Show SMILES CCN1CCN(C1=O)c1ccc2n(cnc2c1)-c1ccnc(N[C@@H](C)[C@@H]2CN(CCN2C)C(=O)Nc2cccc3ccccc23)n1 |r| Show InChI InChI=1S/C34H38N10O2/c1-4-41-18-19-43(34(41)46)25-12-13-29-28(20-25)36-22-44(29)31-14-15-35-32(39-31)37-23(2)30-21-42(17-16-40(30)3)33(45)38-27-11-7-9-24-8-5-6-10-26(24)27/h5-15,20,22-23,30H,4,16-19,21H2,1-3H3,(H,38,45)(H,35,37,39)/t23-,30-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222628
(CHEMBL142697)Show SMILES CN1C2CCC1CC(C2)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |THB:9:7:1:3.4,(5,-1.84,;4,-.68,;2.5,-.29,;2.5,1.25,;3.83,2.03,;3.79,.89,;2.31,.48,;.98,1.25,;.96,-.29,;-.35,2.02,;-1.7,1.26,;-3.03,2.03,;-4.36,1.28,;-5.69,2.03,;-5.69,3.57,;-4.34,4.36,;-3.01,3.57,;-4.34,5.9,;-5.69,6.67,;-7.02,5.88,;-7.02,4.36,;-8.35,3.59,;-7.02,1.28,;-8.35,2.05,;-7.02,-.26,;-5.69,-1.03,;-4.36,-.26,;-3.03,-1.05,;-1.7,-.28,;-3.03,-2.57,;-4.38,-3.34,;-4.39,-4.88,;-3.06,-5.65,;-1.72,-4.88,;-1.72,-3.34,;-.39,-2.57,)| Show InChI InChI=1S/C28H25Cl3N4O/c1-34-17-9-10-18(34)14-16(13-17)32-25-15-24-20(27(33-25)19-5-2-3-6-21(19)29)11-12-26(36)35(24)28-22(30)7-4-8-23(28)31/h2-8,11-12,15-18H,9-10,13-14H2,1H3,(H,32,33) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301588
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@H]1CCCN(C1)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)/t20-,22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222629
(CHEMBL142187)Show SMILES CN1C2CCC1CC(C2)Nc1cc2N(C(=O)NCc2c(c1)-c1ccccc1Cl)c1c(Cl)cccc1Cl |THB:9:7:1:3.4| Show InChI InChI=1S/C28H27Cl3N4O/c1-34-18-9-10-19(34)12-16(11-18)33-17-13-21(20-5-2-3-6-23(20)29)22-15-32-28(36)35(26(22)14-17)27-24(30)7-4-8-25(27)31/h2-8,13-14,16,18-19,33H,9-12,15H2,1H3,(H,32,36) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175760
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2c1 |(36.23,-35.35,;34.9,-36.13,;35.68,-37.46,;34.13,-34.8,;33.57,-36.9,;33.57,-38.44,;32.24,-39.21,;30.9,-38.44,;30.9,-36.9,;32.23,-36.13,;29.57,-39.22,;29.57,-40.77,;28.24,-41.54,;28.24,-43.08,;26.9,-43.84,;26.9,-45.38,;28.24,-46.15,;28.24,-47.69,;29.57,-45.38,;29.57,-43.84,;30.9,-43.07,;26.9,-40.77,;25.57,-41.55,;24.23,-40.77,;24.23,-39.23,;22.9,-38.46,;25.57,-38.46,;25.57,-36.92,;24.24,-36.16,;22.91,-36.93,;24.24,-34.62,;25.58,-33.85,;26.91,-34.62,;26.91,-36.16,;28.24,-36.93,;26.9,-39.23,;28.23,-38.46,)| Show InChI InChI=1S/C30H28ClF3N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(32)17-24(21)31)22-9-10-28(37)36(27(22)16-19)29-25(33)5-4-6-26(29)34/h4-10,15-18H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.420 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175742
(7-(8-aza-bicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-f...)Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12)C1CC2CCC(C1)N2 |TLB:10:27:34:30.31,(12.26,-6.73,;12.26,-5.19,;10.92,-4.42,;10.93,-2.88,;12.26,-2.12,;13.59,-2.88,;14.92,-2.11,;13.6,-4.42,;12.26,-.58,;13.59,.19,;13.59,1.74,;12.25,2.5,;10.92,1.73,;9.59,2.5,;9.6,4.03,;8.27,4.8,;6.94,4.03,;8.26,6.33,;9.6,7.11,;10.93,6.34,;10.93,4.8,;12.26,4.03,;8.26,1.73,;6.92,2.5,;8.26,.19,;9.6,-.59,;10.92,.19,;14.92,2.51,;15.86,3.37,;16.12,5.19,;14.93,6.36,;15.46,5.1,;16.7,4.31,;16.49,2.56,;17.68,5.23,)| Show InChI InChI=1S/C28H22Cl3FN2O/c29-23-2-1-3-24(30)28(23)34-26-13-16(15-10-18-5-6-19(11-15)33-18)12-22(21(26)8-9-27(34)35)20-7-4-17(32)14-25(20)31/h1-4,7-9,12-15,18-19,33H,5-6,10-11H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.450 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301608
(CHEMBL566507 | ethyl 2-((S)-2-((S)-1-(4-(1H-benzo[...)Show SMILES CCOC(=O)CN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C32H34N8O3/c1-3-43-30(41)20-38-17-18-39(32(42)36-25-13-8-10-23-9-4-5-11-24(23)25)19-28(38)22(2)35-31-33-16-15-29(37-31)40-21-34-26-12-6-7-14-27(26)40/h4-16,21-22,28H,3,17-20H2,1-2H3,(H,36,42)(H,33,35,37)/t22-,28-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.450 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50122391
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)Show SMILES Clc1ccccc1-c1cc(NC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl Show InChI InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(31-15-8-10-29-11-9-15)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29,31H,8-11,14H2,(H,30,33) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175750
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)Show SMILES CC(C)N1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:11:9:3:5.6,(3.56,-16.01,;2.34,-15.07,;2.54,-13.55,;.92,-15.66,;-.64,-15.7,;-1.83,-14.54,;-1.3,-15.8,;-.06,-16.59,;-.27,-18.33,;-1.84,-18.38,;-.9,-17.52,;-3.17,-19.15,;-3.17,-20.7,;-4.5,-21.48,;-4.5,-23.01,;-5.84,-23.78,;-5.84,-25.32,;-4.5,-26.09,;-4.5,-27.63,;-3.17,-25.31,;-3.17,-23.78,;-1.84,-23,;-5.84,-20.71,;-7.17,-21.48,;-8.51,-20.71,;-8.51,-19.16,;-9.84,-18.39,;-7.17,-18.39,;-7.17,-16.86,;-8.5,-16.1,;-9.83,-16.87,;-8.5,-14.56,;-7.16,-13.78,;-5.83,-14.55,;-5.83,-16.09,;-4.5,-16.87,;-5.84,-19.16,;-4.51,-18.39,)| Show InChI InChI=1S/C31H28Cl3FN2O/c1-17(2)36-21-7-8-22(36)13-18(12-21)19-14-25(23-9-6-20(35)16-28(23)34)24-10-11-30(38)37(29(24)15-19)31-26(32)4-3-5-27(31)33/h3-6,9-11,14-18,21-22H,7-8,12-13H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175751
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(18.46,6,;17.14,5.23,;17.91,3.89,;16.36,6.56,;15.8,4.46,;15.8,2.92,;14.47,2.15,;13.13,2.91,;13.13,4.45,;14.47,5.22,;11.8,2.14,;10.47,2.9,;9.13,2.13,;7.8,2.9,;7.8,4.43,;6.48,5.2,;5.14,4.43,;6.47,6.73,;7.81,7.52,;9.14,6.74,;9.14,5.2,;10.47,4.43,;6.46,2.13,;5.13,2.9,;6.47,.59,;7.8,-.19,;9.13,.59,;10.47,-.18,;11.81,.59,;10.47,-1.72,;9.13,-2.49,;9.13,-4.03,;10.47,-4.8,;10.47,-6.34,;11.81,-4.02,;11.8,-2.48,;13.13,-1.71,)| Show InChI InChI=1S/C29H27Cl2F2N3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(32)15-23(19)33)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50122389
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)Show SMILES CC(C)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl Show InChI InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175748
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)Show SMILES CN1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:9:7:1:3.4,(34.88,5.72,;33.46,5.13,;31.9,5.09,;30.71,6.25,;31.25,4.99,;32.49,4.2,;32.27,2.46,;30.7,2.41,;31.64,3.27,;29.37,1.64,;29.38,.09,;28.04,-.68,;28.05,-2.22,;26.71,-2.98,;26.71,-4.52,;28.04,-5.29,;28.04,-6.83,;29.38,-4.52,;29.37,-2.98,;30.7,-2.21,;26.71,.09,;25.38,-.69,;24.04,.09,;24.04,1.63,;22.71,2.4,;25.38,2.4,;25.38,3.93,;24.05,4.7,;22.72,3.93,;24.05,6.23,;25.39,7.01,;26.72,6.24,;26.72,4.7,;28.05,3.93,;26.71,1.63,;28.04,2.4,)| Show InChI InChI=1S/C29H24Cl3FN2O/c1-34-19-6-7-20(34)12-16(11-19)17-13-23(21-8-5-18(33)15-26(21)32)22-9-10-28(36)35(27(22)14-17)29-24(30)3-2-4-25(29)31/h2-5,8-10,13-16,19-20H,6-7,11-12H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.610 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175751
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(18.46,6,;17.14,5.23,;17.91,3.89,;16.36,6.56,;15.8,4.46,;15.8,2.92,;14.47,2.15,;13.13,2.91,;13.13,4.45,;14.47,5.22,;11.8,2.14,;10.47,2.9,;9.13,2.13,;7.8,2.9,;7.8,4.43,;6.48,5.2,;5.14,4.43,;6.47,6.73,;7.81,7.52,;9.14,6.74,;9.14,5.2,;10.47,4.43,;6.46,2.13,;5.13,2.9,;6.47,.59,;7.8,-.19,;9.13,.59,;10.47,-.18,;11.81,.59,;10.47,-1.72,;9.13,-2.49,;9.13,-4.03,;10.47,-4.8,;10.47,-6.34,;11.81,-4.02,;11.8,-2.48,;13.13,-1.71,)| Show InChI InChI=1S/C29H27Cl2F2N3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(32)15-23(19)33)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.690 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Peptidyl-prolyl cis-trans isomerase FKBP1A
(Homo sapiens (Human)) | BDBM50287769
(17-ethyl-1,14,20-trihydroxy-12-[2-(4-hydroxy-3-met...)Show SMILES CC[C@@H]1\C=C(C)\[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC |c:3| Show InChI InChI=1S/C42H67NO13/c1-10-28-18-22(2)35(47)26(6)37(54-9)38-34(53-8)19-24(4)42(51,56-38)39(48)40(49)43-16-12-11-13-29(43)41(50)55-36(25(5)31(45)21-32(28)46)23(3)17-27-14-15-30(44)33(20-27)52-7/h17-18,24-31,33-38,44-45,47,51H,10-16,19-21H2,1-9H3/b22-18+,23-17+/t24-,25-,26+,27+,28-,29+,30-,31+,33-,34+,35-,36-,37+,38+,42-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506. |
Bioorg Med Chem Lett 6: 2193-2196 (1996)
Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175744
(7-(1-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl)-5-...)Show SMILES CC(C)(C)N1CCC(=CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |c:7,(18.29,-14.38,;16.96,-15.16,;17.74,-16.49,;16.19,-13.83,;15.63,-15.93,;15.63,-17.47,;14.3,-18.24,;12.96,-17.47,;12.96,-15.93,;14.29,-15.16,;11.63,-18.24,;11.63,-19.8,;10.3,-20.57,;10.3,-22.1,;8.96,-22.87,;8.96,-24.41,;10.3,-25.18,;10.3,-26.72,;11.63,-24.4,;11.63,-22.87,;12.96,-22.09,;8.96,-19.8,;7.63,-20.57,;6.29,-19.8,;6.29,-18.25,;4.96,-17.48,;7.63,-17.48,;7.63,-15.95,;6.3,-15.19,;4.97,-15.96,;6.3,-13.65,;7.64,-12.87,;8.97,-13.64,;8.97,-15.18,;10.3,-15.96,;8.96,-18.25,;10.29,-17.48,)| Show InChI InChI=1S/C30H26Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-11,15-17H,12-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175749
(7-(1-tert-butylpiperidin-4-yloxy)-1-(2,6-dichlorop...)Show SMILES CC(C)(C)N1CCC(CC1)Oc1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(31.06,-19.78,;29.74,-19.02,;28.97,-20.35,;30.51,-17.69,;28.4,-18.25,;27.07,-19.02,;25.74,-18.25,;25.73,-16.71,;27.06,-15.93,;28.4,-16.71,;24.39,-15.94,;23.06,-16.72,;23.07,-18.27,;21.73,-19.04,;21.73,-20.57,;20.4,-21.34,;20.4,-22.88,;21.73,-23.65,;21.73,-25.19,;23.07,-22.87,;23.06,-21.34,;24.4,-20.57,;20.4,-18.27,;19.07,-19.05,;17.73,-18.27,;17.73,-16.73,;16.4,-15.95,;19.07,-15.96,;19.07,-14.42,;17.74,-13.66,;16.41,-14.43,;17.74,-12.12,;19.07,-11.35,;20.41,-12.12,;20.41,-13.66,;21.74,-14.43,;20.4,-16.72,;21.73,-15.95,)| Show InChI InChI=1S/C30H28Cl2F2N2O2/c1-30(2,3)35-13-11-19(12-14-35)38-20-16-23(21-8-7-18(33)15-26(21)34)22-9-10-28(37)36(27(22)17-20)29-24(31)5-4-6-25(29)32/h4-10,15-17,19H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.770 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222626
(CHEMBL142289)Show SMILES CC(C)N1CCC(CC1)c1cc2N(C(=O)CCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl Show InChI InChI=1S/C29H28Cl3FN2O/c1-17(2)34-12-10-18(11-13-34)19-14-23(21-7-6-20(33)16-26(21)32)22-8-9-28(36)35(27(22)15-19)29-24(30)4-3-5-25(29)31/h3-7,14-18H,8-13H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222619
(CHEMBL343682)Show SMILES CC1(C)CC(CC(C)(C)N1)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(4.02,2.72,;4.04,1.18,;5.12,.09,;2.69,1.96,;1.38,1.19,;1.36,-.36,;2.69,-1.13,;1.35,-1.89,;4.02,-1.9,;4.02,-.36,;.03,1.96,;-1.3,1.19,;-2.63,1.96,;-3.96,1.21,;-5.29,1.96,;-5.29,3.5,;-3.94,4.27,;-2.61,3.5,;-3.94,5.83,;-5.29,6.6,;-6.62,5.81,;-6.62,4.27,;-7.95,3.52,;-6.62,1.21,;-7.97,1.98,;-6.63,-.33,;-5.3,-1.1,;-3.96,-.33,;-2.63,-1.12,;-1.3,-.35,;-2.64,-2.64,;-3.98,-3.41,;-3.99,-4.95,;-2.66,-5.72,;-1.32,-4.95,;-1.32,-3.41,;.01,-2.64,)| Show InChI InChI=1S/C29H29Cl3N4O/c1-28(2)15-17(16-29(3,4)35-28)33-24-14-23-19(26(34-24)18-8-5-6-9-20(18)30)12-13-25(37)36(23)27-21(31)10-7-11-22(27)32/h5-14,17,35H,15-16H2,1-4H3,(H,33,34) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Peptidyl-prolyl cis-trans isomerase FKBP1A
(Homo sapiens (Human)) | BDBM50287770
(17-allyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy...)Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@@H](OC)[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C |t:46| Show InChI InChI=1S/C43H67NO12/c1-10-13-30-19-24(2)18-25(3)38(54-9)39-36(53-8)21-27(5)43(51,56-39)40(48)41(49)44-17-12-11-14-31(44)42(50)55-37(28(6)33(46)23-34(30)47)26(4)20-29-15-16-32(45)35(22-29)52-7/h10,19-20,25,27-33,35-39,45-46,51H,1,11-18,21-23H2,2-9H3/b24-19+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37+,38-,39-,43+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506. |
Bioorg Med Chem Lett 6: 2193-2196 (1996)
Article DOI: 10.1016/0960-894X(96)00398-8
BindingDB Entry DOI: 10.7270/Q24T6JCZ |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175748
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)Show SMILES CN1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:9:7:1:3.4,(34.88,5.72,;33.46,5.13,;31.9,5.09,;30.71,6.25,;31.25,4.99,;32.49,4.2,;32.27,2.46,;30.7,2.41,;31.64,3.27,;29.37,1.64,;29.38,.09,;28.04,-.68,;28.05,-2.22,;26.71,-2.98,;26.71,-4.52,;28.04,-5.29,;28.04,-6.83,;29.38,-4.52,;29.37,-2.98,;30.7,-2.21,;26.71,.09,;25.38,-.69,;24.04,.09,;24.04,1.63,;22.71,2.4,;25.38,2.4,;25.38,3.93,;24.05,4.7,;22.72,3.93,;24.05,6.23,;25.39,7.01,;26.72,6.24,;26.72,4.7,;28.05,3.93,;26.71,1.63,;28.04,2.4,)| Show InChI InChI=1S/C29H24Cl3FN2O/c1-34-19-6-7-20(34)12-16(11-19)17-13-23(21-8-5-18(33)15-26(21)32)22-9-10-28(36)35(27(22)14-17)29-24(30)3-2-4-25(29)31/h2-5,8-10,13-16,19-20H,6-7,11-12H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175755
(2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorop...)Show SMILES CC(C)(N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |(34.29,-15.36,;33.51,-14.03,;32.74,-12.7,;32.18,-14.8,;32.18,-16.34,;30.85,-17.11,;29.51,-16.34,;29.51,-14.8,;30.84,-14.03,;28.18,-17.12,;28.18,-18.67,;26.85,-19.44,;26.85,-20.98,;25.51,-21.74,;25.51,-23.28,;26.85,-24.05,;26.85,-25.59,;28.18,-23.28,;28.18,-21.74,;29.51,-20.97,;25.51,-18.67,;24.18,-19.45,;22.84,-18.67,;22.84,-17.13,;21.51,-16.35,;24.18,-16.36,;24.18,-14.82,;22.85,-14.06,;21.52,-14.83,;22.85,-12.52,;24.19,-11.75,;25.52,-12.52,;25.52,-14.06,;26.85,-14.83,;25.51,-17.12,;26.84,-16.35,;34.84,-13.25,;36.18,-14.01,;34.83,-11.71,)| Show InChI InChI=1S/C30H26Cl3FN2O3/c1-30(2,29(38)39)35-12-10-17(11-13-35)18-14-22(20-7-6-19(34)16-25(20)33)21-8-9-27(37)36(26(21)15-18)28-23(31)4-3-5-24(28)32/h3-9,14-17H,10-13H2,1-2H3,(H,38,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.840 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175742
(7-(8-aza-bicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-f...)Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12)C1CC2CCC(C1)N2 |TLB:10:27:34:30.31,(12.26,-6.73,;12.26,-5.19,;10.92,-4.42,;10.93,-2.88,;12.26,-2.12,;13.59,-2.88,;14.92,-2.11,;13.6,-4.42,;12.26,-.58,;13.59,.19,;13.59,1.74,;12.25,2.5,;10.92,1.73,;9.59,2.5,;9.6,4.03,;8.27,4.8,;6.94,4.03,;8.26,6.33,;9.6,7.11,;10.93,6.34,;10.93,4.8,;12.26,4.03,;8.26,1.73,;6.92,2.5,;8.26,.19,;9.6,-.59,;10.92,.19,;14.92,2.51,;15.86,3.37,;16.12,5.19,;14.93,6.36,;15.46,5.1,;16.7,4.31,;16.49,2.56,;17.68,5.23,)| Show InChI InChI=1S/C28H22Cl3FN2O/c29-23-2-1-3-24(30)28(23)34-26-13-16(15-10-18-5-6-19(11-15)33-18)12-22(21(26)8-9-27(34)35)20-7-4-17(32)14-25(20)31/h1-4,7-9,12-15,18-19,33H,5-6,10-11H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.890 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175750
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)Show SMILES CC(C)N1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:11:9:3:5.6,(3.56,-16.01,;2.34,-15.07,;2.54,-13.55,;.92,-15.66,;-.64,-15.7,;-1.83,-14.54,;-1.3,-15.8,;-.06,-16.59,;-.27,-18.33,;-1.84,-18.38,;-.9,-17.52,;-3.17,-19.15,;-3.17,-20.7,;-4.5,-21.48,;-4.5,-23.01,;-5.84,-23.78,;-5.84,-25.32,;-4.5,-26.09,;-4.5,-27.63,;-3.17,-25.31,;-3.17,-23.78,;-1.84,-23,;-5.84,-20.71,;-7.17,-21.48,;-8.51,-20.71,;-8.51,-19.16,;-9.84,-18.39,;-7.17,-18.39,;-7.17,-16.86,;-8.5,-16.1,;-9.83,-16.87,;-8.5,-14.56,;-7.16,-13.78,;-5.83,-14.55,;-5.83,-16.09,;-4.5,-16.87,;-5.84,-19.16,;-4.51,-18.39,)| Show InChI InChI=1S/C31H28Cl3FN2O/c1-17(2)36-21-7-8-22(36)13-18(12-21)19-14-25(23-9-6-20(35)16-28(23)34)24-10-11-30(38)37(29(24)15-19)31-26(32)4-3-5-27(31)33/h3-6,9-11,14-18,21-22H,7-8,12-13H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.990 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301587
(CHEMBL567885 | rac 3-(1-(4-(1H-benzo[d]imidazol-1-...)Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CCCN(C1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
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Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301621
((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...)Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@]1(C)CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C30H32N8O/c1-21(33-28-31-16-15-27(35-28)38-20-32-25-12-6-7-14-26(25)38)30(2)19-37(18-17-36(30)3)29(39)34-24-13-8-10-22-9-4-5-11-23(22)24/h4-16,20-21H,17-19H2,1-3H3,(H,34,39)(H,31,33,35)/t21-,30-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175760
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2c1 |(36.23,-35.35,;34.9,-36.13,;35.68,-37.46,;34.13,-34.8,;33.57,-36.9,;33.57,-38.44,;32.24,-39.21,;30.9,-38.44,;30.9,-36.9,;32.23,-36.13,;29.57,-39.22,;29.57,-40.77,;28.24,-41.54,;28.24,-43.08,;26.9,-43.84,;26.9,-45.38,;28.24,-46.15,;28.24,-47.69,;29.57,-45.38,;29.57,-43.84,;30.9,-43.07,;26.9,-40.77,;25.57,-41.55,;24.23,-40.77,;24.23,-39.23,;22.9,-38.46,;25.57,-38.46,;25.57,-36.92,;24.24,-36.16,;22.91,-36.93,;24.24,-34.62,;25.58,-33.85,;26.91,-34.62,;26.91,-36.16,;28.24,-36.93,;26.9,-39.23,;28.23,-38.46,)| Show InChI InChI=1S/C30H28ClF3N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(32)17-24(21)31)22-9-10-28(37)36(27(22)16-19)29-25(33)5-4-6-26(29)34/h4-10,15-18H,11-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175747
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(19.17,-37.34,;17.84,-38.12,;18.62,-39.45,;17.07,-36.79,;16.51,-38.89,;16.51,-40.43,;15.18,-41.2,;13.84,-40.43,;13.83,-38.89,;15.17,-38.12,;12.51,-41.21,;12.51,-42.76,;11.17,-43.53,;11.18,-45.07,;9.84,-45.84,;9.84,-47.37,;11.17,-48.15,;12.51,-47.37,;12.51,-45.83,;13.84,-45.06,;9.84,-42.76,;8.51,-43.54,;7.17,-42.76,;7.17,-41.22,;5.84,-40.45,;8.51,-40.45,;8.51,-38.92,;7.18,-38.15,;5.85,-38.92,;7.18,-36.61,;8.52,-35.84,;9.85,-36.61,;9.85,-38.15,;11.18,-38.92,;9.84,-41.22,;11.17,-40.45,)| Show InChI InChI=1S/C30H29Cl3N2O/c1-30(2,3)34-15-13-19(14-16-34)20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Lck
(Homo sapiens (Human)) | BDBM50301617
((S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-...)Show SMILES CCN1CCN(C1=O)c1ccc2n(cnc2c1)-c1ccnc(N[C@@H](C)c2ccccc2)n1 |r| Show InChI InChI=1S/C24H25N7O/c1-3-29-13-14-30(24(29)32)19-9-10-21-20(15-19)26-16-31(21)22-11-12-25-23(28-22)27-17(2)18-7-5-4-6-8-18/h4-12,15-17H,3,13-14H2,1-2H3,(H,25,27,28)/t17-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Lck |
Bioorg Med Chem Lett 19: 5440-3 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.102
BindingDB Entry DOI: 10.7270/Q2GX4BM0 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222621
(CHEMBL142463)Show SMILES CC(C)N1CCC(CC1)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(4.95,-2.62,;4.95,-1.08,;6.3,-.33,;3.62,-.31,;2.29,-1.07,;.96,-.29,;.98,1.25,;2.31,2.02,;3.64,1.24,;-.35,2.02,;-1.7,1.26,;-3.03,2.03,;-4.36,1.28,;-5.69,2.03,;-5.69,3.57,;-7.02,4.36,;-8.35,3.59,;-7.02,5.88,;-5.69,6.67,;-4.34,5.9,;-4.34,4.36,;-3.01,3.57,;-7.02,1.28,;-8.35,2.05,;-7.02,-.26,;-5.69,-1.03,;-4.36,-.26,;-3.03,-1.05,;-1.7,-.28,;-3.03,-2.57,;-4.38,-3.34,;-4.39,-4.88,;-3.06,-5.65,;-1.72,-4.88,;-1.72,-3.34,;-.39,-2.57,)| Show InChI InChI=1S/C28H27Cl3N4O/c1-17(2)34-14-12-18(13-15-34)32-25-16-24-20(27(33-25)19-6-3-4-7-21(19)29)10-11-26(36)35(24)28-22(30)8-5-9-23(28)31/h3-11,16-18H,12-15H2,1-2H3,(H,32,33) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 11/12/13/14
(Homo sapiens (Human)) | BDBM50222622
(CHEMBL358108)Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(17.27,-.44,;15.94,.34,;14.59,-.43,;15.92,-1.2,;13.26,-1.19,;13.26,.35,;13.28,1.91,;14.61,2.66,;15.94,1.88,;15.94,3.42,;17.03,.79,;11.95,2.68,;10.62,1.91,;9.29,2.68,;7.96,1.91,;6.63,2.68,;6.63,4.22,;5.3,4.99,;3.95,4.24,;5.3,6.53,;6.63,7.32,;7.96,6.53,;7.96,4.99,;9.29,4.22,;5.28,1.91,;3.95,2.68,;5.28,.39,;6.61,-.4,;7.94,.37,;9.27,-.4,;10.62,.37,;9.27,-1.94,;7.92,-2.69,;7.92,-4.23,;9.25,-5.02,;10.59,-4.25,;10.59,-2.71,;11.92,-1.92,)| Show InChI InChI=1S/C30H31Cl3N4O/c1-29(2)16-18(17-30(3,4)36(29)5)34-25-15-24-20(27(35-25)19-9-6-7-10-21(19)31)13-14-26(38)37(24)28-22(32)11-8-12-23(28)33/h6-15,18H,16-17H2,1-5H3,(H,34,35) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of p38 MAP kinase |
Bioorg Med Chem Lett 13: 467-70 (2003)
BindingDB Entry DOI: 10.7270/Q22F7QM4 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175744
(7-(1-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl)-5-...)Show SMILES CC(C)(C)N1CCC(=CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |c:7,(18.29,-14.38,;16.96,-15.16,;17.74,-16.49,;16.19,-13.83,;15.63,-15.93,;15.63,-17.47,;14.3,-18.24,;12.96,-17.47,;12.96,-15.93,;14.29,-15.16,;11.63,-18.24,;11.63,-19.8,;10.3,-20.57,;10.3,-22.1,;8.96,-22.87,;8.96,-24.41,;10.3,-25.18,;10.3,-26.72,;11.63,-24.4,;11.63,-22.87,;12.96,-22.09,;8.96,-19.8,;7.63,-20.57,;6.29,-19.8,;6.29,-18.25,;4.96,-17.48,;7.63,-17.48,;7.63,-15.95,;6.3,-15.19,;4.97,-15.96,;6.3,-13.65,;7.64,-12.87,;8.97,-13.64,;8.97,-15.18,;10.3,-15.96,;8.96,-18.25,;10.29,-17.48,)| Show InChI InChI=1S/C30H26Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-11,15-17H,12-14H2,1-3H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175743
(CHEMBL199316 | methyl 2-(4-(5-(2-chloro-4-fluoroph...)Show SMILES COC(=O)C(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.53,-14.57,;4.19,-13.8,;2.86,-14.57,;2.86,-16.11,;1.53,-13.8,;1.53,-12.26,;.19,-14.57,;.19,-16.12,;-1.14,-16.88,;-2.48,-16.12,;-2.48,-14.58,;-1.14,-13.81,;-3.81,-16.89,;-3.8,-18.44,;-5.14,-19.21,;-5.14,-20.75,;-6.47,-21.52,;-6.48,-23.06,;-5.14,-23.83,;-5.14,-25.37,;-3.8,-23.05,;-3.81,-21.52,;-2.48,-20.74,;-6.48,-18.44,;-7.8,-19.22,;-9.14,-18.44,;-9.14,-16.9,;-10.48,-16.13,;-7.81,-16.13,;-7.8,-14.6,;-9.13,-13.83,;-10.47,-14.6,;-9.14,-12.3,;-7.8,-11.52,;-6.47,-12.29,;-6.47,-13.83,;-5.14,-14.6,;-6.48,-16.9,;-5.14,-16.13,)| Show InChI InChI=1S/C30H26Cl3FN2O3/c1-17(30(38)39-2)35-12-10-18(11-13-35)19-14-23(21-7-6-20(34)16-26(21)33)22-8-9-28(37)36(27(22)15-19)29-24(31)4-3-5-25(29)32/h3-9,14-18H,10-13H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of TNF alpha release in THP1 cells |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50175757
((2S)-2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dich...)Show SMILES C[C@H](N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |wU:1.0,(22.43,-33.2,;22.43,-34.74,;21.1,-35.51,;21.1,-37.05,;19.77,-37.82,;18.43,-37.05,;18.42,-35.51,;19.76,-34.74,;17.1,-37.83,;17.1,-39.38,;15.76,-40.15,;15.77,-41.69,;14.43,-42.45,;14.43,-43.99,;15.76,-44.76,;15.76,-46.3,;17.1,-43.99,;17.1,-42.45,;18.43,-41.68,;14.43,-39.38,;13.1,-40.16,;11.76,-39.38,;11.76,-37.84,;10.43,-37.07,;13.1,-37.07,;13.1,-35.53,;11.77,-34.77,;10.44,-35.54,;11.77,-33.23,;13.11,-32.46,;14.44,-33.23,;14.44,-34.77,;15.77,-35.54,;14.43,-37.84,;15.76,-37.06,;23.76,-35.51,;25.1,-34.74,;23.76,-37.05,)| Show InChI InChI=1S/C29H24Cl3FN2O3/c1-16(29(37)38)34-11-9-17(10-12-34)18-13-22(20-6-5-19(33)15-25(20)32)21-7-8-27(36)35(26(21)14-18)28-23(30)3-2-4-24(28)31/h2-8,13-17H,9-12H2,1H3,(H,37,38)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of P38 alpha MAPK |
Bioorg Med Chem Lett 16: 64-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8 |
More data for this
Ligand-Target Pair | |
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