Found 255 hits with Last Name = 'nelles' and Initial = 'l' 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 |
|---|
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548385
(Glpg-1205 | Glpg1205)Show SMILES O=c1nc(OC[C@@H]2COCCO2)cc2-c3ccc(cc3CCn12)C#CC1CC1 |r| | PDB
UniProtKB/SwissProt
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UniChem
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-9-(2-phenylethyl)-2-(2-pyrazin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one from recombinant FLAG-tagged GPR84 (un... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
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| DrugBank
PDB
Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK2 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031743
(CHEMBL3360349)Show SMILES O=C(Nc1nc2cccc(-c3ccc(cc3)C(=O)NCCc3ccn(n3)-c3ccccc3)n2n1)C1CC1 Show InChI InChI=1S/C28H25N7O2/c36-26(29-17-15-22-16-18-34(32-22)23-5-2-1-3-6-23)20-11-9-19(10-12-20)24-7-4-8-25-30-28(33-35(24)25)31-27(37)21-13-14-21/h1-12,16,18,21H,13-15,17H2,(H,29,36)(H,31,33,37) | PDB
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| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50193995
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | PDB
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| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK2 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548398
(CHEMBL3718309)Show SMILES OC(C#Cc1ccc-2c(CCn3c-2cc(OCC2COc4ncccc4O2)nc3=O)c1)c1ccccc1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50193995
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | PDB
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| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50355501
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 | PDB
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| DrugBank
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031745
(CHEMBL3360351 | US10206907, Compound 225)Show SMILES O=C(Nc1nc2cccc(-c3ccc(CNc4ccccc4CC#N)cc3)n2n1)C1CC1 Show InChI InChI=1S/C25H22N6O/c26-15-14-18-4-1-2-5-21(18)27-16-17-8-10-19(11-9-17)22-6-3-7-23-28-25(30-31(22)23)29-24(32)20-12-13-20/h1-11,20,27H,12-14,16H2,(H,29,30,32) | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031760
(CHEMBL3360330)Show SMILES COc1ccc(cc1)-c1cccc2nc(Nc3ccc(NC(C)=O)cc3)nn12 Show InChI InChI=1S/C21H19N5O2/c1-14(27)22-16-8-10-17(11-9-16)23-21-24-20-5-3-4-19(26(20)25-21)15-6-12-18(28-2)13-7-15/h3-13H,1-2H3,(H,22,27)(H,23,25) | PDB
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| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548387
(CHEMBL4794652)Show SMILES O=c1nc(OCCOc2cnccn2)cc2-c3ccc(CCc4ccccc4)cc3CCn12 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548393
(CHEMBL3716446)Show SMILES O=c1nc(OCC2COCCO2)cc2-c3ccc(CCc4ccccn4)cc3CCn12 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 receptor expressed in HEK293 cells co-expressing GNAO1 transcription variant 1 assessed as reduction i... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548393
(CHEMBL3716446)Show SMILES O=c1nc(OCC2COCCO2)cc2-c3ccc(CCc4ccccn4)cc3CCn12 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548412
(CHEMBL4776061)Show SMILES COc1cc2CCn3c(cc(OCCOc4ccccn4)nc3=O)-c2cc1OC | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031744
(CHEMBL3360350)Show SMILES OCc1cc(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)ccc1O Show InChI InChI=1S/C24H22N4O3/c29-14-19-13-16(6-11-21(19)30)12-15-4-7-17(8-5-15)20-2-1-3-22-25-24(27-28(20)22)26-23(31)18-9-10-18/h1-8,11,13,18,29-30H,9-10,12,14H2,(H,26,27,31) | PDB
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| n/a | n/a | 8.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032334
(CHEMBL3353541)Show SMILES C[C@@]1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1 | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM103727
(US10112907, Example 00033 | US10206907, Compound 2...)Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 Show InChI InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4A
(Homo sapiens (Human)) | BDBM50548406
(CHEMBL4757870) | PDB
MMDB
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548412
(CHEMBL4776061)Show SMILES COc1cc2CCn3c(cc(OCCOc4ccccn4)nc3=O)-c2cc1OC | PDB
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| PC cid
PC sid
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| Article
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 receptor expressed in HEK293 cells co-expressing GNAO1 transcription variant 1 assessed as reduction i... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031738
(CHEMBL3360355)Show SMILES FC(F)(F)C(=O)NCc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12 Show InChI InChI=1S/C19H16F3N5O2/c20-19(21,22)17(29)23-10-11-4-6-12(7-5-11)14-2-1-3-15-24-18(26-27(14)15)25-16(28)13-8-9-13/h1-7,13H,8-10H2,(H,23,29)(H,25,26,28) | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548420
(CHEMBL4750532) | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548401
(CHEMBL4755764)Show SMILES COc1ccc-2c(CCn3c-2cc(OCC2COc4ncccc4O2)nc3=O)c1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548391
(CHEMBL3717201)Show SMILES CN(CC#Cc1ccc-2c(CCn3c-2cc(OCC2COCCO2)nc3=O)c1)Cc1ccccc1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031742
(CHEMBL3360348 | US10206907, Compound 59)Show SMILES O=C(Nc1nc2cccc(-c3ccc(NS(=O)(=O)C4CC4)cc3)n2n1)C1CC1 Show InChI InChI=1S/C19H19N5O3S/c25-18(13-4-5-13)21-19-20-17-3-1-2-16(24(17)22-19)12-6-8-14(9-7-12)23-28(26,27)15-10-11-15/h1-3,6-9,13,15,23H,4-5,10-11H2,(H,21,22,25) | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032340
(CHEMBL3353514)Show SMILES CC1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1cccc(Cl)c1 Show InChI InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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UniChem
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PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548392
(CHEMBL3717853)Show SMILES CC(C)CC(O)C#Cc1ccc-2c(CCn3c-2cc(OCC2COCCO2)nc3=O)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548394
(CHEMBL3717416)Show SMILES O=c1nc(OCC2COCCO2)cc2-c3ccc(COC4CCCC4)cc3CCn12 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM103737
(US10206907, Compound 234 | US11000528, Cpd # 11 | ...)Show SMILES FC1(F)CCN(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)CC1 Show InChI InChI=1S/C22H23F2N5O/c23-22(24)10-12-28(13-11-22)14-15-4-6-16(7-5-15)18-2-1-3-19-25-21(27-29(18)19)26-20(30)17-8-9-17/h1-7,17H,8-14H2,(H,26,27,30) | PDB
Reactome pathway
KEGG
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DrugBank
antibodypedia
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031804
(CHEMBL3360341)Show InChI InChI=1S/C18H18N4O2/c1-2-24-14-10-8-12(9-11-14)15-4-3-5-16-19-18(21-22(15)16)20-17(23)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,20,21,23) | PDB
Reactome pathway
KEGG
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PC sid
UniChem
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PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Jak1 protein
(Rattus norvegicus) | BDBM103727
(US10112907, Example 00033 | US10206907, Compound 2...)Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 Show InChI InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
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| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of rat JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032437
(CHEMBL3353533)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2ccoc2c1 Show InChI InChI=1S/C28H28N2O5S/c1-28(11-13-30(28)25(31)16-21-18-36-24-6-3-2-5-22(21)24)27(34)29(12-4-7-26(32)33)17-19-8-9-20-10-14-35-23(20)15-19/h2-3,5-6,8-10,14-15,18H,4,7,11-13,16-17H2,1H3,(H,32,33) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032302
(CHEMBL3353483)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CC(O)=O)Cc1ccc(Cl)cc1 Show InChI InChI=1S/C24H23ClN2O4S/c1-24(23(31)26(14-22(29)30)13-16-6-8-18(25)9-7-16)10-11-27(24)21(28)12-17-15-32-20-5-3-2-4-19(17)20/h2-9,15H,10-14H2,1H3,(H,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Mus musculus) | BDBM50548393
(CHEMBL3716446)Show SMILES O=c1nc(OCC2COCCO2)cc2-c3ccc(CCc4ccccn4)cc3CCn12 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at recombinant mouse GPR84 receptor expressed in HEK293 cells co-expressing GNAO1 transcription variant 1 assessed as reduct... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032438
(CHEMBL3353534)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2cn[nH]c2c1 | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031740
(CHEMBL3360357 | US10206907, Compound 304)Show SMILES O=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1 Show InChI InChI=1S/C21H23N5O3S/c27-20(16-8-9-16)24-21-23-19-3-1-2-18(26(19)25-21)15-6-4-14(5-7-15)12-22-17-10-11-30(28,29)13-17/h1-7,16-17,22H,8-13H2,(H,24,25,27) | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032300
(CHEMBL3353485)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc(Cl)cc1 Show InChI InChI=1S/C26H27ClN2O4S/c1-26(12-14-29(26)23(30)15-19-17-34-22-6-3-2-5-21(19)22)25(33)28(13-4-7-24(31)32)16-18-8-10-20(27)11-9-18/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,31,32) | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032305
(CHEMBL3353480)Show SMILES CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12 Show InChI InChI=1S/C26H30ClN3O4S2/c1-26(12-14-30(26)24(31)16-20-18-35-23-7-4-3-6-22(20)23)25(32)29(13-5-15-36(33,34)28-2)17-19-8-10-21(27)11-9-19/h3-4,6-11,18,28H,5,12-17H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032378
(CHEMBL3353532)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2cc[nH]c2c1 Show InChI InChI=1S/C28H29N3O4S/c1-28(11-14-31(28)25(32)16-21-18-36-24-6-3-2-5-22(21)24)27(35)30(13-4-7-26(33)34)17-19-8-9-20-10-12-29-23(20)15-19/h2-3,5-6,8-10,12,15,18,29H,4,7,11,13-14,16-17H2,1H3,(H,33,34) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548403
(CHEMBL3714917)Show SMILES COc1ccc-2c(CCn3c-2cc(OCC2COc4ccccc4O2)nc3=O)c1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548385
(Glpg-1205 | Glpg1205)Show SMILES O=c1nc(OC[C@@H]2COCCO2)cc2-c3ccc(cc3CCn12)C#CC1CC1 |r| | PDB
UniProtKB/SwissProt
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PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548390
(CHEMBL3719092)Show SMILES O=c1nc(OCC2COCCO2)cc2-c3ccc(cc3CCn12)C#CC1CC1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032375
(CHEMBL3353530)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H27F3N2O4S/c1-26(12-14-32(26)23(33)15-19-17-37-22-6-3-2-5-21(19)22)25(36)31(13-4-7-24(34)35)16-18-8-10-20(11-9-18)27(28,29)30/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,34,35) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548416
(CHEMBL4756307)Show SMILES COc1cc2CCn3c(cc(OCCOc4ccccc4)nc3=O)-c2cc1OC | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032341
(CHEMBL3353515)Show SMILES CC1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)Cc1ccc2cc[nH]c2c1 Show InChI InChI=1S/C27H27N3O4S/c1-27(11-14-30(27)25(33)21-17-35-23-6-3-2-5-20(21)23)26(34)29(13-4-7-24(31)32)16-18-8-9-19-10-12-28-22(19)15-18/h2-3,5-6,8-10,12,15,17,28H,4,7,11,13-14,16H2,1H3,(H,31,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
Similars
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PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032337
(CHEMBL3353511)Show SMILES CC1(CCN1C(=O)c1csc2ccccc12)C(=O)N(CCCC(O)=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C24H23ClN2O4S/c1-24(12-14-27(24)22(30)19-15-32-20-6-3-2-5-18(19)20)23(31)26(13-4-7-21(28)29)17-10-8-16(25)9-11-17/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,28,29) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031806
(CHEMBL3360343)Show InChI InChI=1S/C18H18N4O2/c1-2-24-14-9-7-12(8-10-14)15-4-3-11-22-16(15)19-18(21-22)20-17(23)13-5-6-13/h3-4,7-11,13H,2,5-6H2,1H3,(H,20,21,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
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PubMed
| n/a | n/a | 67 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50031747
(CHEMBL3360318)Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22) | PDB
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| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant JAK1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50193995
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 | PDB
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Article
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| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced pSTAT1 |
J Med Chem 57: 9323-42 (2014)
Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032326
(CHEMBL3353475)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCC(=O)N1CCOCC1)Cc1ccc(Cl)cc1 Show InChI InChI=1S/C30H34ClN3O4S/c1-30(12-14-34(30)28(36)19-23-21-39-26-6-3-2-5-25(23)26)29(37)33(20-22-8-10-24(31)11-9-22)13-4-7-27(35)32-15-17-38-18-16-32/h2-3,5-6,8-11,21H,4,7,12-20H2,1H3 | PDB
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Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
Free fatty acid receptor 2
(Homo sapiens (Human)) | BDBM50032330
(CHEMBL3353479)Show SMILES CC1(CCN1C(=O)Cc1csc2ccccc12)C(=O)N(CCCS(N)(=O)=O)Cc1ccc(Cl)cc1 Show InChI InChI=1S/C25H28ClN3O4S2/c1-25(11-13-29(25)23(30)15-19-17-34-22-6-3-2-5-21(19)22)24(31)28(12-4-14-35(27,32)33)16-18-7-9-20(26)10-8-18/h2-3,5-10,17H,4,11-16H2,1H3,(H2,27,32,33) | PDB
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Galapagos
Curated by ChEMBL
| Assay Description
Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization |
J Med Chem 57: 10044-57 (2014)
Article DOI: 10.1021/jm5012885
BindingDB Entry DOI: 10.7270/Q29S1SM9 |
More data for this
Ligand-Target Pair | |
G-protein coupled receptor 84
(Homo sapiens (Human)) | BDBM50548395
(CHEMBL3718005)Show SMILES O=c1nc(OCC2COCCO2)cc2-c3ccc(NCc4ccco4)cc3CCn12 | PDB
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| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-sti... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00272
BindingDB Entry DOI: 10.7270/Q2V40ZT3 |
More data for this
Ligand-Target Pair | |
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