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Compile Data Set for Download or QSAR

Found 1900 hits with Last Name = 'brys' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187686
PNG
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)
Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
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15n/an/an/an/an/an/an/an/a



Galapagos SASU

Curated by ChEMBL


Assay Description
Competitive inhibition of human ATX using LPC (16:0) as substrate after 30 mins by Michaelis-Menten plot analysis


J Med Chem 60: 3580-3590 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00032
BindingDB Entry DOI: 10.7270/Q25141PD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein coupled receptor 84


(Homo sapiens (Human))
BDBM50548385
PNG
(Glpg-1205 | Glpg1205)
Show SMILES O=c1nc(OC[C@@H]2COCCO2)cc2-c3ccc(cc3CCn12)C#CC1CC1 |r|
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30n/an/an/an/an/an/an/an/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
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576247
PNG
(CHEMBL4874736)
Show SMILES CCOc1cc(NC(=O)NCc2cc(C)c(cn2)-c2cn(C)nc2C)cc(Cl)n1
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n/an/a 0.0320n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(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
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n/an/a 0.200n/an/an/an/an/an/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
3D Structure (crystal)
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576248
PNG
(CHEMBL4864274)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576248
PNG
(CHEMBL4864274)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C
PDB

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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576247
PNG
(CHEMBL4874736)
Show SMILES CCOc1cc(NC(=O)NCc2cc(C)c(cn2)-c2cn(C)nc2C)cc(Cl)n1
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n/an/a 0.320n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576240
PNG
(CHEMBL4877932)
Show SMILES Cc1nn(C)cc1-c1cnc(CNc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1C
PDB

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n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576240
PNG
(CHEMBL4877932)
Show SMILES Cc1nn(C)cc1-c1cnc(CNc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1C
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n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
G-protein coupled receptor 84


(Homo sapiens (Human))
BDBM50548398
PNG
(CHEMBL3718309)
Show SMILES OC(C#Cc1ccc-2c(CCn3c-2cc(OCC2COc4ncccc4O2)nc3=O)c1)c1ccccc1
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n/an/a 0.600n/an/an/an/an/an/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 JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(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
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n/an/a 0.600n/an/an/an/an/an/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
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031743
PNG
(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)
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n/an/a 0.600n/an/an/an/an/an/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
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576242
PNG
(CHEMBL4850513)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)cc1C
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n/an/a 0.610n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576242
PNG
(CHEMBL4850513)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)cc1C
PDB

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n/an/a 0.610n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576246
PNG
(CHEMBL4847056)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)Nc2cc(Cl)nc(Cl)c2)cc1C
PDB

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n/an/a 0.770n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576246
PNG
(CHEMBL4847056)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)Nc2cc(Cl)nc(Cl)c2)cc1C
PDB

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n/an/a 0.770n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576234
PNG
(CHEMBL4852127)
Show SMILES Cc1nn(C)cc1-c1cnc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)cc1C
PDB

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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(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
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n/an/a 0.800n/an/an/an/an/an/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
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(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
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n/an/a 1.20n/an/an/an/an/an/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
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585273
PNG
(CHEMBL5076031)
Show SMILES CC(C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
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TBA

Assay Description
Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576243
PNG
(CHEMBL4874151)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)c2cc3c(Cl)nc(Cl)cc3[nH]2)cc1C
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TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576243
PNG
(CHEMBL4874151)
Show SMILES Cc1nn(C)cc1-c1cnc(CNC(=O)c2cc3c(Cl)nc(Cl)cc3[nH]2)cc1C
PDB

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TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031745
PNG
(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)
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n/an/a 1.40n/an/an/an/an/an/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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50257775
PNG
(CHEMBL4100462)
Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(F)cc1)-c1cccnc1
Show InChI InChI=1S/C24H20FN5S/c1-3-20-23(29(2)24-28-21(15-31-24)16-6-9-19(25)10-7-16)30-14-18(8-11-22(30)27-20)17-5-4-12-26-13-17/h4-15H,3H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Galapagos SASU , 102 Avenue Gaston Roussel, 93230 Romainville, France.

Curated by ChEMBL


Assay Description
Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay


J Med Chem 60: 7371-7392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00647
BindingDB Entry DOI: 10.7270/Q2R213VZ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585274
PNG
(CHEMBL5082556)
Show SMILES C[C@H](C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O |r|
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576231
PNG
(CHEMBL4860509)
Show SMILES CCOC(=O)c1cc(C)cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1
PDB

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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576241
PNG
(CHEMBL4868016)
Show SMILES CCOc1nc(Cl)cc2nc(NCc3cc(C)c(cn3)-c3cn(C)nc3C)[nH]c12
PDB

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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576241
PNG
(CHEMBL4868016)
Show SMILES CCOc1nc(Cl)cc2nc(NCc3cc(C)c(cn3)-c3cn(C)nc3C)[nH]c12
PDB

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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031760
PNG
(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)
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n/an/a 2.80n/an/an/an/an/an/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
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576235
PNG
(CHEMBL4877928)
Show SMILES Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(c1)-c1cnn(C)c1
PDB

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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585281
PNG
(CHEMBL5079623)
Show SMILES C[C@H](C(O)=O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585274
PNG
(CHEMBL5082556)
Show SMILES C[C@H](C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576232
PNG
(CHEMBL4867313)
Show SMILES Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cnn(C)c1
PDB

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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585280
PNG
(CHEMBL5090966)
Show SMILES CC(C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(cc3n2)C(F)(F)F)c2ccccc2c1=O
PDB

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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585281
PNG
(CHEMBL5079623)
Show SMILES C[C@H](C(O)=O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O |r|
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585272
PNG
(CHEMBL5078844)
Show SMILES OC(=O)Cc1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
PDB

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n/an/a 4.80n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
G-protein coupled receptor 84


(Homo sapiens (Human))
BDBM50548387
PNG
(CHEMBL4794652)
Show SMILES O=c1nc(OCCOc2cnccn2)cc2-c3ccc(CCc4ccccc4)cc3CCn12
PDB

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n/an/a 5n/an/an/an/an/an/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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50257807
PNG
(CHEMBL4073638)
Show SMILES CCOC(=O)N1CCC(CC1)NC(=O)c1ccc2nc(CC)c(N(C)c3nc(cs3)-c3ccc(Cl)cc3)n2c1
Show InChI InChI=1S/C28H31ClN6O3S/c1-4-22-26(33(3)27-32-23(17-39-27)18-6-9-20(29)10-7-18)35-16-19(8-11-24(35)31-22)25(36)30-21-12-14-34(15-13-21)28(37)38-5-2/h6-11,16-17,21H,4-5,12-15H2,1-3H3,(H,30,36)
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n/an/a 5n/an/an/an/an/an/a



Galapagos SASU , 102 Avenue Gaston Roussel, 93230 Romainville, France.

Curated by ChEMBL


Assay Description
Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay


J Med Chem 60: 7371-7392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00647
BindingDB Entry DOI: 10.7270/Q2R213VZ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585280
PNG
(CHEMBL5090966)
Show SMILES CC(C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(cc3n2)C(F)(F)F)c2ccccc2c1=O
PDB

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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576227
PNG
(CHEMBL4871414)
Show SMILES CN(C)c1cnc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)cc1C
PDB

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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585278
PNG
(CHEMBL5073747)
Show SMILES CCC(C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
PDB

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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585278
PNG
(CHEMBL5073747)
Show SMILES CCC(C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
PDB

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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
G-protein coupled receptor 84


(Homo sapiens (Human))
BDBM50548393
PNG
(CHEMBL3716446)
Show SMILES O=c1nc(OCC2COCCO2)cc2-c3ccc(CCc4ccccn4)cc3CCn12
PDB

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n/an/a 6n/an/an/an/an/an/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
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585273
PNG
(CHEMBL5076031)
Show SMILES CC(C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
PDB

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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576236
PNG
(CHEMBL4873481)
Show SMILES Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(c1)-c1ccc(F)cc1
PDB

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n/an/a 6.20n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585262
PNG
(CHEMBL5081728)
Show SMILES OC(=O)Cn1nc(Cc2nc3cc(c(OCC4CC4)cc3[nH]2)C(F)(F)F)c2ccccc2c1=O
PDB

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n/an/a 6.60n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50576228
PNG
(CHEMBL4845863)
Show SMILES Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1C#N
PDB

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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00138
BindingDB Entry DOI: 10.7270/Q2V41021
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585271
PNG
(CHEMBL5070413)
Show SMILES OC(=O)Cn1nc(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
PDB

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n/an/a 7.60n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585281
PNG
(CHEMBL5079623)
Show SMILES C[C@H](C(O)=O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O |r|
PDB

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n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity against human S1P2 assessed as inhibition of beta-arrestin 2 recruitment


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50585276
PNG
(CHEMBL5093130)
Show SMILES CC(C)(C(O)=O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
PDB

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n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
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