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Compile Data Set for Download or QSAR

Found 761 hits with Last Name = 'xiang' and Initial = 'jn'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM85335
PNG
(SB 234551 | SB-234551)
Show SMILES CCCCn1ncc(\C=C(/Cc2cc3OCOc3cc2OC)C(O)=O)c1-c1ccc(OC)cc1OCc1ccccc1C(O)=O
Show InChI InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+
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0.130n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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21n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445876
PNG
(CHEMBL3105692)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21Cl2NO4S2/c1-2-36(33,34)20-12-10-17(11-13-20)14-24(31)30-25-16-22(18-6-5-7-19(28)15-18)27(35-25)26(32)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,30,31)
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445875
PNG
(CHEMBL3105671)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2cccc(F)c2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21ClFNO4S2/c1-2-36(33,34)22-11-9-17(10-12-22)13-24(31)30-25-16-23(18-5-3-7-20(28)14-18)27(35-25)26(32)19-6-4-8-21(29)15-19/h3-12,14-16H,2,13H2,1H3,(H,30,31)
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32n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EDNRB


(Homo sapiens (Human))
BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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134n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EDNRB


(Homo sapiens (Human))
BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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150n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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398n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM85335
PNG
(SB 234551 | SB-234551)
Show SMILES CCCCn1ncc(\C=C(/Cc2cc3OCOc3cc2OC)C(O)=O)c1-c1ccc(OC)cc1OCc1ccccc1C(O)=O
Show InChI InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+
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500n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182268
PNG
(CHEMBL3819480)
Show SMILES Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C1CCCCC1
Show InChI InChI=1S/C19H19Cl2FN2O4S/c20-12-9-10-15(24-19(26)23-14-8-4-7-13(22)16(14)21)17(25)18(12)29(27,28)11-5-2-1-3-6-11/h4,7-11,25H,1-3,5-6H2,(H2,23,24,26)
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n/an/a 0.316n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182267
PNG
(CHEMBL3818853)
Show SMILES Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C18H17Cl2FN2O4S/c19-11-8-9-14(16(24)17(11)28(26,27)10-4-1-2-5-10)23-18(25)22-13-7-3-6-12(21)15(13)20/h3,6-10,24H,1-2,4-5H2,(H2,22,23,25)
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n/an/a 0.316n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182266
PNG
(CHEMBL3818984)
Show SMILES Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)C1CCC1
Show InChI InChI=1S/C17H15Cl2FN2O4S/c18-10-7-8-13(15(23)16(10)27(25,26)9-3-1-4-9)22-17(24)21-12-6-2-5-11(20)14(12)19/h2,5-9,23H,1,3-4H2,(H2,21,22,24)
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n/an/a 0.316n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182276
PNG
(CHEMBL3818581)
Show SMILES CN1CCC2(CCC(CC2)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
Show InChI InChI=1S/C24H28Cl2FN3O4S/c1-30-13-11-24(12-14-30)9-7-15(8-10-24)35(33,34)22-16(25)5-6-19(21(22)31)29-23(32)28-18-4-2-3-17(27)20(18)26/h2-6,15,31H,7-14H2,1H3,(H2,28,29,32)
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n/an/a 0.398n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182274
PNG
(CHEMBL3819163)
Show SMILES CN1CC2(CC(C2)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C1
Show InChI InChI=1S/C20H20Cl2FN3O4S/c1-26-9-20(10-26)7-11(8-20)31(29,30)18-12(21)5-6-15(17(18)27)25-19(28)24-14-4-2-3-13(23)16(14)22/h2-6,11,27H,7-10H2,1H3,(H2,24,25,28)
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n/an/a 0.398n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182272
PNG
(CHEMBL3818277)
Show SMILES CN1CC[C@@H](C1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C18H18Cl2FN3O4S/c1-24-8-7-10(9-24)29(27,28)17-11(19)5-6-14(16(17)25)23-18(26)22-13-4-2-3-12(21)15(13)20/h2-6,10,25H,7-9H2,1H3,(H2,22,23,26)/t10-/m0/s1
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182273
PNG
(CHEMBL3818827)
Show SMILES CN1CCC[C@@H](CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-26-10-3-4-12(9-11-26)31(29,30)19-13(21)7-8-16(18(19)27)25-20(28)24-15-6-2-5-14(23)17(15)22/h2,5-8,12,27H,3-4,9-11H2,1H3,(H2,24,25,28)/t12-/m0/s1
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182251
PNG
(CHEMBL3819512)
Show SMILES CN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C19H20Cl2FN3O4S/c1-25-9-7-11(8-10-25)30(28,29)18-12(20)5-6-15(17(18)26)24-19(27)23-14-4-2-3-13(22)16(14)21/h2-6,11,26H,7-10H2,1H3,(H2,23,24,27)
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182262
PNG
(CHEMBL3819295)
Show SMILES CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
Show InChI InChI=1S/C15H13Cl3N2O4S/c1-2-25(23,24)14-9(17)6-7-11(13(14)21)20-15(22)19-10-5-3-4-8(16)12(10)18/h3-7,21H,2H2,1H3,(H2,19,20,22)
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182278
PNG
(CHEMBL3819221)
Show SMILES Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1C(=O)N1CCCCC1
Show InChI InChI=1S/C19H18Cl2FN3O3/c20-11-7-8-14(17(26)15(11)18(27)25-9-2-1-3-10-25)24-19(28)23-13-6-4-5-12(22)16(13)21/h4-8,26H,1-3,9-10H2,(H2,23,24,28)
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182265
PNG
(CHEMBL3819569)
Show SMILES CC(C)(C)S(=O)(=O)c1c(O)c(NC(=O)Nc2cccc(F)c2Cl)ccc1Cl
Show InChI InChI=1S/C17H17Cl2FN2O4S/c1-17(2,3)27(25,26)15-9(18)7-8-12(14(15)23)22-16(24)21-11-6-4-5-10(20)13(11)19/h4-8,23H,1-3H3,(H2,21,22,24)
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182263
PNG
(CHEMBL3817901)
Show SMILES CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C16H15Cl2FN2O4S/c1-8(2)26(24,25)15-9(17)6-7-12(14(15)22)21-16(23)20-11-5-3-4-10(19)13(11)18/h3-8,22H,1-2H3,(H2,20,21,23)
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182269
PNG
(CHEMBL3818793)
Show SMILES Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C1CCOC1
Show InChI InChI=1S/C17H15Cl3N2O5S/c18-10-2-1-3-12(14(10)20)21-17(24)22-13-5-4-11(19)16(15(13)23)28(25,26)9-6-7-27-8-9/h1-5,9,23H,6-8H2,(H2,21,22,24)
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n/an/a 0.501n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182255
PNG
(CHEMBL3818458)
Show SMILES Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C17H17Cl3N4O4S/c18-10-2-1-3-12(14(10)20)22-17(26)23-13-5-4-11(19)16(15(13)25)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)
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n/an/a 0.631n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182264
PNG
(CHEMBL3818216)
Show SMILES CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
Show InChI InChI=1S/C16H15Cl3N2O4S/c1-8(2)26(24,25)15-10(18)6-7-12(14(15)22)21-16(23)20-11-5-3-4-9(17)13(11)19/h3-8,22H,1-2H3,(H2,20,21,23)
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n/an/a 0.631n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182256
PNG
(CHEMBL3819542)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
Show InChI InChI=1S/C18H19Cl3N4O4S/c1-24-7-9-25(10-8-24)30(28,29)17-12(20)5-6-14(16(17)26)23-18(27)22-13-4-2-3-11(19)15(13)21/h2-6,26H,7-10H2,1H3,(H2,22,23,27)
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n/an/a 0.794n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182257
PNG
(CHEMBL3818917)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C18H19Cl2FN4O4S/c1-24-7-9-25(10-8-24)30(28,29)17-11(19)5-6-14(16(17)26)23-18(27)22-13-4-2-3-12(21)15(13)20/h2-6,26H,7-10H2,1H3,(H2,22,23,27)
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n/an/a 0.794n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182270
PNG
(CHEMBL3818820)
Show SMILES Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C1CCOCC1
Show InChI InChI=1S/C18H17Cl3N2O5S/c19-11-2-1-3-13(15(11)21)22-18(25)23-14-5-4-12(20)17(16(14)24)29(26,27)10-6-8-28-9-7-10/h1-5,10,24H,6-9H2,(H2,22,23,25)
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n/an/a 0.794n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182277
PNG
(CHEMBL3818323)
Show SMILES Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1C(=O)N1CCCC1
Show InChI InChI=1S/C18H16Cl2FN3O3/c19-10-6-7-13(16(25)14(10)17(26)24-8-1-2-9-24)23-18(27)22-12-5-3-4-11(21)15(12)20/h3-7,25H,1-2,8-9H2,(H2,22,23,27)
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n/an/a 1n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182258
PNG
(CHEMBL3819382)
Show SMILES CCN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C19H21Cl2FN4O4S/c1-2-25-8-10-26(11-9-25)31(29,30)18-12(20)6-7-15(17(18)27)24-19(28)23-14-5-3-4-13(22)16(14)21/h3-7,27H,2,8-11H2,1H3,(H2,23,24,28)
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Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182252
PNG
(CHEMBL3818331)
Show SMILES CCN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C20H22Cl2FN3O4S/c1-2-26-10-8-12(9-11-26)31(29,30)19-13(21)6-7-16(18(19)27)25-20(28)24-15-5-3-4-14(23)17(15)22/h3-7,12,27H,2,8-11H2,1H3,(H2,24,25,28)
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n/an/a 1.30n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182253
PNG
(CHEMBL3818179)
Show SMILES CN1CC[C@@H](C1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
Show InChI InChI=1S/C18H18Cl3N3O4S/c1-24-8-7-10(9-24)29(27,28)17-12(20)5-6-14(16(17)25)23-18(26)22-13-4-2-3-11(19)15(13)21/h2-6,10,25H,7-9H2,1H3,(H2,22,23,26)/t10-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182250
PNG
(CHEMBL3819521)
Show SMILES CN1CCC(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
Show InChI InChI=1S/C19H20Cl3N3O4S/c1-25-9-7-11(8-10-25)30(28,29)18-13(21)5-6-15(17(18)26)24-19(27)23-14-4-2-3-12(20)16(14)22/h2-6,11,26H,7-10H2,1H3,(H2,23,24,27)
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n/an/a 1.60n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182259
PNG
(CHEMBL3819603)
Show SMILES CC(C)N1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C20H23Cl2FN4O4S/c1-12(2)26-8-10-27(11-9-26)32(30,31)19-13(21)6-7-16(18(19)28)25-20(29)24-15-5-3-4-14(23)17(15)22/h3-7,12,28H,8-11H2,1-2H3,(H2,24,25,29)
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n/an/a 1.60n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182275
PNG
(CHEMBL3819070)
Show SMILES CN1CCC2(CC(C2)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
Show InChI InChI=1S/C22H24Cl2FN3O4S/c1-28-9-7-22(8-10-28)11-13(12-22)33(31,32)20-14(23)5-6-17(19(20)29)27-21(30)26-16-4-2-3-15(25)18(16)24/h2-6,13,29H,7-12H2,1H3,(H2,26,27,30)
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n/an/a 2n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based pl...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182254
PNG
(CHEMBL3819292)
Show SMILES NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
Show InChI InChI=1S/C13H10Cl3N3O4S/c14-6-2-1-3-8(10(6)16)18-13(21)19-9-5-4-7(15)12(11(9)20)24(17,22)23/h1-5,20H,(H2,17,22,23)(H2,18,19,21)
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Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182271
PNG
(CHEMBL3818269)
Show SMILES Oc1c(NC(=O)Nc2cccc(Cl)c2Cl)ccc(Cl)c1S(=O)(=O)C1CCNCC1
Show InChI InChI=1S/C18H18Cl3N3O4S/c19-11-2-1-3-13(15(11)21)23-18(26)24-14-5-4-12(20)17(16(14)25)29(27,28)10-6-8-22-9-7-10/h1-5,10,22,25H,6-9H2,(H2,23,24,26)
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n/an/a 2n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182275
PNG
(CHEMBL3819070)
Show SMILES CN1CCC2(CC(C2)S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
Show InChI InChI=1S/C22H24Cl2FN3O4S/c1-28-9-7-22(8-10-28)11-13(12-22)33(31,32)20-14(23)5-6-17(19(20)29)27-21(30)26-16-4-2-3-15(25)18(16)24/h2-6,13,29H,7-12H2,1H3,(H2,26,27,30)
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n/an/a 2n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50446290
PNG
(CHEMBL3109228)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4ccccc4)ccc3c2)cc1
Show InChI InChI=1S/C26H26N2O3S/c1-2-32(30,31)24-11-8-21(9-12-24)18-26(29)27-23-10-13-25-22(19-23)15-17-28(25)16-14-20-6-4-3-5-7-20/h3-13,15,17,19H,2,14,16,18H2,1H3,(H,27,29)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr...


ACS Med Chem Lett 5: 65-8 (2014)


Article DOI: 10.1021/ml4003875
BindingDB Entry DOI: 10.7270/Q2794654
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50044254
PNG
(CHEMBL3314017)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)F)cc1
Show InChI InChI=1S/C23H19Cl2F2NO4S/c1-2-33(30,31)16-9-7-14(8-10-16)11-21(29)28-15-12-18(24)22(19(25)13-15)17-5-3-4-6-20(17)32-23(26)27/h3-10,12-13,23H,2,11H2,1H3,(H,28,29)
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n/an/a 3.20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50112365
PNG
(CHEMBL3609409)
Show SMILES NS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C21H15Cl2F3N2O4S/c22-16-10-13(28-19(29)9-12-5-7-14(8-6-12)33(27,30)31)11-17(23)20(16)15-3-1-2-4-18(15)32-21(24,25)26/h1-8,10-11H,9H2,(H,28,29)(H2,27,30,31)
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n/an/a 3.20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50044255
PNG
(CHEMBL3314016)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C23H19ClF3NO4S/c1-2-33(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-18(20(24)14-16)19-5-3-4-6-21(19)32-23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)
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n/an/a 3.20n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50112363
PNG
(CHEMBL3609411)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccc(F)cc2C#N)cc1
Show InChI InChI=1S/C23H17Cl2FN2O3S/c1-2-32(30,31)18-6-3-14(4-7-18)9-22(29)28-17-11-20(24)23(21(25)12-17)19-8-5-16(26)10-15(19)13-27/h3-8,10-12H,2,9H2,1H3,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50182260
PNG
(CHEMBL3819013)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
Show InChI InChI=1S/C19H20Cl2FN3O5S/c1-10-8-25(9-11(2)30-10)31(28,29)18-12(20)6-7-15(17(18)26)24-19(27)23-14-5-3-4-13(22)16(14)21/h3-7,10-11,26H,8-9H2,1-2H3,(H2,23,24,27)/t10-,11+
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Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after over...


ACS Med Chem Lett 7: 397-402 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00489
BindingDB Entry DOI: 10.7270/Q2KW5HZH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50112368
PNG
(CHEMBL3609406)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C24H21ClF3NO4S/c1-3-34(31,32)18-10-8-16(9-11-18)13-22(30)29-17-12-15(2)23(20(25)14-17)19-6-4-5-7-21(19)33-24(26,27)28/h4-12,14H,3,13H2,1-2H3,(H,29,30)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50446284
PNG
(CHEMBL3109234)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4cccc(c4)C(F)(F)F)ccc3c2)cc1
Show InChI InChI=1S/C27H25F3N2O3S/c1-2-36(34,35)24-9-6-20(7-10-24)17-26(33)31-23-8-11-25-21(18-23)13-15-32(25)14-12-19-4-3-5-22(16-19)27(28,29)30/h3-11,13,15-16,18H,2,12,14,17H2,1H3,(H,31,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr...


ACS Med Chem Lett 5: 65-8 (2014)


Article DOI: 10.1021/ml4003875
BindingDB Entry DOI: 10.7270/Q2794654
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50112367
PNG
(CHEMBL3609407)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C23H18Cl2F3NO4S/c1-2-34(31,32)16-9-7-14(8-10-16)11-21(30)29-15-12-18(24)22(19(25)13-15)17-5-3-4-6-20(17)33-23(26,27)28/h3-10,12-13H,2,11H2,1H3,(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50112370
PNG
(CHEMBL3609404)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C27H22F3N3O4S/c1-2-38(35,36)21-10-7-18(8-11-21)13-26(34)33-20-9-12-22(24(14-20)19-15-31-17-32-16-19)23-5-3-4-6-25(23)37-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50446288
PNG
(CHEMBL3109230)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4ccc(Cl)cc4)ccc3c2)cc1
Show InChI InChI=1S/C26H25ClN2O3S/c1-2-33(31,32)24-10-5-20(6-11-24)17-26(30)28-23-9-12-25-21(18-23)14-16-29(25)15-13-19-3-7-22(27)8-4-19/h3-12,14,16,18H,2,13,15,17H2,1H3,(H,28,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr...


ACS Med Chem Lett 5: 65-8 (2014)


Article DOI: 10.1021/ml4003875
BindingDB Entry DOI: 10.7270/Q2794654
More data for this
Ligand-Target Pair
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