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Compile Data Set for Download or QSAR

Found 503 hits with Last Name = 'cheng' and Initial = 'z'   
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
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50057015
PNG
(CHEMBL3331617)
Show SMILES Cc1nc([se]c1C(O)=O)-c1ccc(OCC=C)c(c1)C#N
Show InChI InChI=1S/C15H12N2O3Se/c1-3-6-20-12-5-4-10(7-11(12)8-16)14-17-9(2)13(21-14)15(18)19/h3-5,7H,1,6H2,2H3,(H,18,19)
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0.900n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation by Lineweaver-Burk plot


Eur J Med Chem 85: 508-16 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.014
BindingDB Entry DOI: 10.7270/Q2HX1F9C
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50057015
PNG
(CHEMBL3331617)
Show SMILES Cc1nc([se]c1C(O)=O)-c1ccc(OCC=C)c(c1)C#N
Show InChI InChI=1S/C15H12N2O3Se/c1-3-6-20-12-5-4-10(7-11(12)8-16)14-17-9(2)13(21-14)15(18)19/h3-5,7H,1,6H2,2H3,(H,18,19)
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2.30n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation by secondary Lineweaver-Burk plot


Eur J Med Chem 85: 508-16 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.014
BindingDB Entry DOI: 10.7270/Q2HX1F9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(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


(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


(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)
Nuclear receptor ROR-gamma


(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
Melanocortin receptor 1


(Mus musculus)
BDBM50115293
PNG
(CHEMBL436773 | DOTA-ReCCEHdFRWCKPV-OH)
Show SMILES CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCC(O)=O)NC(=O)C2S[Re-]3([O-])(SC(NC(=O)CN4CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC4)C(=O)N23)S1)C(O)=O
Show InChI InChI=1S/C75H110N24O21S3.O.Re/c1-41(2)59(73(119)120)92-65(114)53-17-10-22-99(53)72(118)49(16-9-21-82-75(78)79)87-67(116)70(122)93-64(113)51(32-43-34-83-46-14-7-6-13-45(43)46)89-60(109)47(15-8-20-81-74(76)77)85-62(111)50(31-42-11-4-3-5-12-42)88-63(112)52(33-44-35-80-40-84-44)90-61(110)48(18-19-55(101)102)86-66(115)71(123)94-68(117)69(121)91-54(100)36-95-23-25-96(37-56(103)104)27-29-98(39-58(107)108)30-28-97(26-24-95)38-57(105)106;;/h3-7,11-14,34-35,40-41,47-53,59,69-71,83H,8-10,15-33,36-39H2,1-2H3,(H27,76,77,78,79,80,81,82,84,85,86,87,88,89,90,91,92,93,94,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,119,120,121,122,123);;/q;-1;+3/p-4/t47?,48?,49?,50-,51?,52?,53?,59?,69?,70?,71?;;/m0../s1
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n/an/a 0.160n/an/an/an/an/an/a



University of Missouri-Columbia

Curated by ChEMBL


Assay Description
In vitro binding affinity for the melanoma receptor was determined in the murine melanoma B16/F1 cell line


J Med Chem 45: 3048-56 (2002)


BindingDB Entry DOI: 10.7270/Q2WQ034Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of Km of ATP


J Med Chem 58: 8200-15 (2015)


BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of Km of ATP


J Med Chem 58: 8200-15 (2015)


BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) by HTRF assay in presence of Km of ATP


J Med Chem 58: 8200-15 (2015)


BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50115292
PNG
(CHEMBL438180 | DOTA-ReCCEHdFRWCKPVD-OH)
Show SMILES CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCC(O)=O)NC(=O)C2S[Re-]3([O-])(SC(NC(=O)CN4CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC4)C(=O)N23)S1)C(=O)NC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C79H115N25O24S3.O.Re/c1-42(2)62(69(122)95-54(77(127)128)34-58(108)109)97-68(121)55-17-10-22-104(55)76(126)50(16-9-21-86-79(82)83)91-71(124)74(130)98-67(120)52(32-44-35-87-47-14-7-6-13-46(44)47)93-63(116)48(15-8-20-85-78(80)81)89-65(118)51(31-43-11-4-3-5-12-43)92-66(119)53(33-45-36-84-41-88-45)94-64(117)49(18-19-57(106)107)90-70(123)75(131)99-72(125)73(129)96-56(105)37-100-23-25-101(38-59(110)111)27-29-103(40-61(114)115)30-28-102(26-24-100)39-60(112)113;;/h3-7,11-14,35-36,41-42,48-55,62,73-75,87H,8-10,15-34,37-40H2,1-2H3,(H29,80,81,82,83,84,85,86,88,89,90,91,92,93,94,95,96,97,98,99,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,127,128,129,130,131);;/q;-1;+3/p-4/t48?,49?,50?,51-,52?,53?,54?,55?,62?,73?,74?,75?;;/m0../s1
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n/an/a 0.790n/an/an/an/an/an/a



University of Missouri-Columbia

Curated by ChEMBL


Assay Description
In vitro binding affinity for the melanoma receptor was determined in the murine melanoma B16/F1 cell line


J Med Chem 45: 3048-56 (2002)


BindingDB Entry DOI: 10.7270/Q2WQ034Z
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50115291
PNG
(CHEMBL269739 | DOTA-ReCCEHdFRWCKPV-NH2)
Show SMILES CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCC(O)=O)NC(=O)C2S[Re-]3([O-])(SC(NC(=O)CN4CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC4)C(=O)N23)S1)C(N)=O
Show InChI InChI=1S/C75H111N23O20S3.O.Re/c1-42(2)60(61(77)108)91-67(114)54-18-11-23-98(54)74(118)50(16-8-9-21-76)86-69(116)72(120)92-66(113)52(33-44-35-82-47-15-7-6-14-46(44)47)88-62(109)48(17-10-22-81-75(78)79)84-64(111)51(32-43-12-4-3-5-13-43)87-65(112)53(34-45-36-80-41-83-45)89-63(110)49(19-20-56(100)101)85-68(115)73(121)93-70(117)71(119)90-55(99)37-94-24-26-95(38-57(102)103)28-30-97(40-59(106)107)31-29-96(27-25-94)39-58(104)105;;/h3-7,12-15,35-36,41-42,48-54,60,71-73,82H,8-11,16-34,37-40,76H2,1-2H3,(H24,77,78,79,80,81,83,84,85,86,87,88,89,90,91,92,93,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,119,120,121);;/q;-1;+3/p-4/t48?,49?,50?,51-,52?,53?,54?,60?,71?,72?,73?;;/m0../s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Missouri-Columbia

Curated by ChEMBL


Assay Description
In vitro binding affinity for the melanoma receptor was determined in the murine melanoma B16/F1 cell line


J Med Chem 45: 3048-56 (2002)


BindingDB Entry DOI: 10.7270/Q2WQ034Z
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PKCE expressed in Bac-to Bac baculovirus system


Bioorg Med Chem 17: 4302-12 (2009)


Article DOI: 10.1016/j.bmc.2009.05.031
BindingDB Entry DOI: 10.7270/Q2XP750M
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50115290
PNG
(CHEMBL436858 | DOTA-ReCCEHdFRWCRPV-NH2)
Show SMILES CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCC(O)=O)NC(=O)C2S[Re-]3([O-])(SC(NC(=O)CN4CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC4)C(=O)N23)S1)C(N)=O
Show InChI InChI=1S/C75H111N25O20S3.O.Re/c1-41(2)59(60(76)110)93-66(116)53-17-10-22-100(53)73(120)49(16-9-21-83-75(79)80)88-68(118)71(122)94-65(115)51(32-43-34-84-46-14-7-6-13-45(43)46)90-61(111)47(15-8-20-82-74(77)78)86-63(113)50(31-42-11-4-3-5-12-42)89-64(114)52(33-44-35-81-40-85-44)91-62(112)48(18-19-55(102)103)87-67(117)72(123)95-69(119)70(121)92-54(101)36-96-23-25-97(37-56(104)105)27-29-99(39-58(108)109)30-28-98(26-24-96)38-57(106)107;;/h3-7,11-14,34-35,40-41,47-53,59,70-72,84H,8-10,15-33,36-39H2,1-2H3,(H28,76,77,78,79,80,81,82,83,85,86,87,88,89,90,91,92,93,94,95,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,121,122,123);;/q;-1;+3/p-4/t47?,48?,49?,50-,51?,52?,53?,59?,70?,71?,72?;;/m0../s1
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n/an/a 2.10n/an/an/an/an/an/a



University of Missouri-Columbia

Curated by ChEMBL


Assay Description
In vitro binding affinity for the melanoma receptor was determined in the murine melanoma B16/F1 cell line


J Med Chem 45: 3048-56 (2002)


BindingDB Entry DOI: 10.7270/Q2WQ034Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of 2mM of ATP


J Med Chem 58: 8200-15 (2015)


BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50044254
PNG
(CHEMBL3314017)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)F)cc1 |(.3,-24.38,;1.64,-23.61,;2.96,-24.38,;3.73,-25.71,;2.19,-25.7,;4.3,-23.61,;5.64,-24.38,;6.98,-23.61,;6.97,-22.06,;8.3,-21.28,;9.64,-22.05,;9.64,-23.59,;10.97,-21.27,;12.31,-22.04,;12.31,-23.58,;13.64,-24.34,;13.65,-25.88,;14.97,-23.57,;14.96,-22.02,;16.29,-21.24,;13.63,-21.26,;16.31,-24.33,;16.31,-25.87,;17.65,-26.63,;18.98,-25.86,;18.97,-24.31,;17.63,-23.55,;17.62,-22.01,;18.95,-21.23,;18.93,-19.69,;20.29,-21.99,;5.64,-21.3,;4.31,-22.07,)|
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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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(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 |(-3.74,2.16,;-2.67,1.54,;-2.67,2.77,;-3.73,.92,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;3.99,-5.4,;5.33,-6.17,;5.32,-7.71,;6.39,-8.33,;3.98,-8.48,;2.65,-7.7,;1.58,-8.32,;2.66,-6.16,;3.98,-10.02,;2.64,-10.78,;2.63,-12.32,;3.96,-13.1,;5.3,-12.34,;5.31,-10.8,;6.65,-10.03,;7.98,-10.81,;9.05,-10.21,;7.97,-12.05,;9.04,-11.44,;,-1.54,;-1.33,-.77,)|
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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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(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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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50115294
PNG
(Ac-Lys(DOTA)-ReCCEHdFRWCKPV-NH2 | CHEMBL413451)
Show SMILES CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCC(O)=O)NC(=O)C2S[Re-]3([O-])(SC(NC(=O)C(CCCCNC(=O)CN4CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC4)NC(C)=O)C(=O)N23)S1)C(N)=O
Show InChI InChI=1S/C91H131N25O24S3.O.Re/c1-53(2)74(75(92)127)108-82(134)68-27-17-33-116(68)89(138)64(25-13-15-31-98-91(139)140-51-56-20-8-5-9-21-56)104-84(136)86(141)110-81(133)66(43-57-45-99-60-23-11-10-22-59(57)60)106-76(128)62(26-16-32-97-90(93)94)102-79(131)65(42-55-18-6-4-7-19-55)105-80(132)67(44-58-46-95-52-100-58)107-77(129)63(28-29-70(119)120)103-83(135)87(142)111-85(137)88(143)109-78(130)61(101-54(3)117)24-12-14-30-96-69(118)47-112-34-36-113(48-71(121)122)38-40-115(50-73(125)126)41-39-114(37-35-112)49-72(123)124;;/h4-11,18-23,45-46,52-53,61-68,74,86-88,99H,12-17,24-44,47-51H2,1-3H3,(H27,92,93,94,95,96,97,98,100,101,102,103,104,105,106,107,108,109,110,111,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,139,141,142,143);;/q;-1;+3/p-4/t61?,62?,63?,64?,65-,66?,67?,68?,74?,86?,87?,88?;;/m0../s1
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University of Missouri-Columbia

Curated by ChEMBL


Assay Description
In vitro binding affinity for the melanoma receptor was determined in the murine melanoma B16/F1 cell line


J Med Chem 45: 3048-56 (2002)


BindingDB Entry DOI: 10.7270/Q2WQ034Z
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(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 |(-3.74,3.7,;-2.67,3.08,;-2.67,1.54,;-3.73,.92,;-3.74,2.16,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;3.99,-5.4,;5.33,-6.17,;5.32,-7.71,;6.39,-8.33,;3.98,-8.48,;2.65,-7.7,;1.58,-8.32,;2.66,-6.16,;3.98,-10.02,;2.64,-10.78,;2.63,-12.32,;3.96,-13.1,;5.3,-12.34,;5.31,-10.8,;6.65,-10.03,;7.98,-10.81,;9.05,-10.21,;7.97,-12.05,;9.04,-11.44,;,-1.54,;-1.33,-.77,)|
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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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(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 |(-3.74,3.7,;-2.67,3.08,;-2.67,1.54,;-3.73,.92,;-3.74,2.16,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;3.99,-5.4,;5.33,-6.17,;5.32,-7.71,;6.39,-8.33,;3.98,-8.48,;2.65,-7.7,;1.58,-8.32,;2.66,-6.16,;3.98,-10.02,;2.64,-10.78,;2.63,-12.32,;3.96,-13.1,;3.96,-14.33,;5.3,-12.34,;5.31,-10.8,;6.65,-10.03,;7.72,-9.42,;,-1.54,;-1.33,-.77,)|
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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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(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 |(-3.74,3.7,;-2.67,3.08,;-2.67,1.54,;-3.73,.92,;-3.74,2.16,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;3.99,-5.4,;2.66,-6.16,;2.65,-7.7,;1.58,-8.32,;3.98,-8.48,;5.32,-7.71,;6.39,-8.33,;5.33,-6.17,;3.98,-10.02,;2.64,-10.78,;2.63,-12.32,;3.96,-13.1,;5.3,-12.34,;5.31,-10.8,;6.65,-10.03,;7.98,-10.81,;9.05,-10.21,;7.97,-12.05,;9.04,-11.44,;,-1.54,;-1.33,-.77,)|
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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112366
PNG
(CHEMBL3609408)
Show SMILES CS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2OC(F)(F)F)cc1 |(-3.74,2.16,;-2.67,1.54,;-2.67,2.77,;-3.73,.92,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;3.99,-5.4,;5.33,-6.17,;5.32,-7.71,;6.39,-8.33,;3.98,-8.48,;2.65,-7.7,;1.58,-8.32,;2.66,-6.16,;3.98,-10.02,;2.64,-10.78,;2.63,-12.32,;3.96,-13.1,;5.3,-12.34,;5.31,-10.8,;6.65,-10.03,;7.98,-10.81,;9.05,-10.21,;7.97,-12.05,;9.04,-11.44,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1S/C22H16Cl2F3NO4S/c1-33(30,31)15-8-6-13(7-9-15)10-20(29)28-14-11-17(23)21(18(24)12-14)16-4-2-3-5-19(16)32-22(25,26)27/h2-9,11-12H,10H2,1H3,(H,28,29)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112601
PNG
(CHEMBL3609391)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2Cl)cc1
Show InChI InChI=1S/C22H19Cl2NO3S/c1-2-29(27,28)17-10-7-15(8-11-17)13-22(26)25-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23/h3-12,14H,2,13H2,1H3,(H,25,26)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112586
PNG
(CHEMBL3609399)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(C)c2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3NO4S/c1-3-33(30,31)19-11-8-17(9-12-19)15-23(29)28-18-10-13-20(16(2)14-18)21-6-4-5-7-22(21)32-24(25,26)27/h4-14H,3,15H2,1-2H3,(H,28,29)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112371
PNG
(CHEMBL3609403)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(c2)-c2ccno2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C26H21F3N2O5S/c1-2-37(33,34)19-10-7-17(8-11-19)15-25(32)31-18-9-12-20(22(16-18)24-13-14-30-36-24)21-5-3-4-6-23(21)35-26(27,28)29/h3-14,16H,2,15H2,1H3,(H,31,32)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50057015
PNG
(CHEMBL3331617)
Show SMILES Cc1nc([se]c1C(O)=O)-c1ccc(OCC=C)c(c1)C#N
Show InChI InChI=1S/C15H12N2O3Se/c1-3-6-20-12-5-4-10(7-11(12)8-16)14-17-9(2)13(21-14)15(18)19/h3-5,7H,1,6H2,2H3,(H,18,19)
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n/an/a 5.5n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry


Eur J Med Chem 85: 508-16 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.014
BindingDB Entry DOI: 10.7270/Q2HX1F9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112369
PNG
(CHEMBL3609405)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(c2)C#N)-c2ccccc2OC(F)(F)F)cc1 |(-3.74,3.7,;-2.67,3.08,;-2.67,1.54,;-3.73,.92,;-3.74,2.16,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;3.99,-5.4,;5.33,-6.17,;5.32,-7.71,;6.39,-8.33,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;1.32,-8.47,;.25,-9.08,;3.98,-10.02,;2.64,-10.78,;2.63,-12.32,;3.96,-13.1,;5.3,-12.34,;5.31,-10.8,;6.65,-10.03,;7.98,-10.81,;9.05,-10.21,;7.97,-12.05,;9.04,-11.44,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1S/C24H18ClF3N2O4S/c1-2-35(32,33)18-9-7-15(8-10-18)11-22(31)30-17-12-16(14-29)23(20(25)13-17)19-5-3-4-6-21(19)34-24(26,27)28/h3-10,12-13H,2,11H2,1H3,(H,30,31)
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n/an/a 6.30n/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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112364
PNG
(CHEMBL3609410)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(c(Cl)c2)-c2ccccc2C#N)cc1 |(-3.74,3.7,;-2.67,3.08,;-2.67,1.54,;-3.73,.92,;-3.74,2.16,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-3.08,;1.6,-3.7,;4,-3.86,;3.99,-5.4,;5.33,-6.17,;5.32,-7.71,;6.39,-8.33,;3.98,-8.48,;2.65,-7.7,;1.58,-8.32,;2.66,-6.16,;3.98,-10.02,;2.64,-10.78,;2.63,-12.32,;3.96,-13.1,;5.3,-12.34,;5.31,-10.8,;6.65,-10.03,;7.72,-9.42,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1S/C23H18Cl2N2O3S/c1-2-31(29,30)18-9-7-15(8-10-18)11-22(28)27-17-12-20(24)23(21(25)13-17)19-6-4-3-5-16(19)14-26/h3-10,12-13H,2,11H2,1H3,(H,27,28)
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n/an/a 6.30n/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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50445880
PNG
(CHEMBL3105670)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2F)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21ClFNO4S2/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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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay


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


(Homo sapiens (Human))
BDBM50112361
PNG
(CHEMBL3609413)
Show SMILES Cc1cc(NC(=O)Cc2ccc(cc2)S(C)(=O)=O)ccc1-c1ccc(Cl)cc1OC(F)(F)F
Show InChI InChI=1S/C23H19ClF3NO4S/c1-14-11-17(28-22(29)12-15-3-7-18(8-4-15)33(2,30)31)6-10-19(14)20-9-5-16(24)13-21(20)32-23(25,26)27/h3-11,13H,12H2,1-2H3,(H,28,29)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112359
PNG
(CHEMBL3609415)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(Cl)cc2OC(F)(F)F)cc1
Show InChI InChI=1S/C23H18Cl2F3NO4S/c1-2-34(31,32)17-7-3-14(4-8-17)11-22(30)29-16-6-10-18(20(25)13-16)19-9-5-15(24)12-21(19)33-23(26,27)28/h3-10,12-13H,2,11H2,1H3,(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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112600
PNG
(CHEMBL3609392)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C23H19ClF3NO3S/c1-2-32(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112538
PNG
(CHEMBL3609400)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H19F6NO4S/c1-2-36(33,34)17-10-7-15(8-11-17)13-22(32)31-16-9-12-18(20(14-16)23(25,26)27)19-5-3-4-6-21(19)35-24(28,29)30/h3-12,14H,2,13H2,1H3,(H,31,32)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of 2 mM of ATP


J Med Chem 58: 8200-15 (2015)


BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112360
PNG
(CHEMBL3609414)
Show SMILES CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(Cl)cc2OC(F)(F)F)cc1
Show InChI InChI=1S/C22H16Cl2F3NO4S/c1-33(30,31)16-6-2-13(3-7-16)10-21(29)28-15-5-9-17(19(24)12-15)18-8-4-14(23)11-20(18)32-22(25,26)27/h2-9,11-12H,10H2,1H3,(H,28,29)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50112590
PNG
(CHEMBL3609397)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3NO4S/c1-2-32(29,30)19-13-7-16(8-14-19)15-22(28)27-18-11-9-17(10-12-18)20-5-3-4-6-21(20)31-23(24,25)26/h3-14H,2,15H2,1H3,(H,27,28)
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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)


BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50445881
PNG
(CHEMBL3105669)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2cccc(Cl)c2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21Cl2NO4S2/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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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay


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


(Homo sapiens (Human))
BDBM50111601
PNG
(CHEMBL3605084)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3)s2)-c2ccccc2)cc1
Show InChI InChI=1S/C25H21ClN2O4S2/c1-2-34(30,31)21-14-8-17(9-15-21)16-22(29)27-25-28-23(18-6-4-3-5-7-18)24(33-25)32-20-12-10-19(26)11-13-20/h3-15H,2,16H2,1H3,(H,27,28,29)
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Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...


Bioorg Med Chem 23: 5293-302 (2015)


BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50392420
PNG
(CHEMBL2151785)
Show SMILES Oc1ccc(\C=C\C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1O
Show InChI InChI=1S/C25H27N3O3/c29-22-12-10-17(16-23(22)30)11-13-24(31)26-14-5-15-27-25-18-6-1-3-8-20(18)28-21-9-4-2-7-19(21)25/h1,3,6,8,10-13,16,29-30H,2,4-5,7,9,14-15H2,(H,26,31)(H,27,28)/b13-11+
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Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins by Ellman's method


Bioorg Med Chem Lett 22: 6498-502 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.036
BindingDB Entry DOI: 10.7270/Q2Q52QQQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50057017
PNG
(CHEMBL3331615 | US9802907, Compound 7)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c([se]1)C(O)=O
Show InChI InChI=1S/C16H16N2O3Se/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry


Eur J Med Chem 85: 508-16 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.014
BindingDB Entry DOI: 10.7270/Q2HX1F9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50445880
PNG
(CHEMBL3105670)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2F)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21ClFNO4S2/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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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA


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
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50056989
PNG
(CHEMBL3331623)
Show SMILES CCC(C)Oc1ccc(cc1C#N)-c1nc(C)c([se]1)C(O)=O
Show InChI InChI=1/C16H16N2O3Se/c1-4-9(2)21-13-6-5-11(7-12(13)8-17)15-18-10(3)14(22-15)16(19)20/h5-7,9H,4H2,1-3H3,(H,19,20)
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase assessed as inhibition of uric acid formation after 30 mins by spectrophotometry


Eur J Med Chem 85: 508-16 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.014
BindingDB Entry DOI: 10.7270/Q2HX1F9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50044146
PNG
(CHEMBL3314014)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1
Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(28)14-21(22)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35)
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Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...


Bioorg Med Chem 23: 5293-302 (2015)


BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50445883
PNG
(CHEMBL3105690)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H22ClNO4S2/c1-2-35(32,33)22-13-11-18(12-14-22)15-24(30)29-25-17-23(20-9-6-10-21(28)16-20)27(34-25)26(31)19-7-4-3-5-8-19/h3-14,16-17H,2,15H2,1H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA


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


(Homo sapiens (Human))
BDBM50445879
PNG
(CHEMBL3105672)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2cccc(F)c2)-c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C28H21F4NO4S2/c1-2-39(36,37)22-11-9-17(10-12-22)13-24(34)33-25-16-23(18-5-3-7-20(14-18)28(30,31)32)27(38-25)26(35)19-6-4-8-21(29)15-19/h3-12,14-16H,2,13H2,1H3,(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay


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


(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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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay


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


(Homo sapiens (Human))
BDBM50445884
PNG
(CHEMBL3105686)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2)-c2ccccc2)cc1
Show InChI InChI=1S/C27H23NO4S2/c1-2-34(31,32)22-15-13-19(14-16-22)17-24(29)28-25-18-23(20-9-5-3-6-10-20)27(33-25)26(30)21-11-7-4-8-12-21/h3-16,18H,2,17H2,1H3,(H,28,29)
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay


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
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