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Compile Data Set for Download or QSAR

Found 5408 hits with Last Name = 'sha' and Initial = 'd'   
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
DNA Gyrase


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O |r|
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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<0.00900n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase


ACS Med Chem Lett 6: 822-6 (2015)


BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50112815
PNG
(CHEMBL2221212)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)OP(O)(O)=O |r|
Show InChI InChI=1/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/s2
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<0.00900n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase


ACS Med Chem Lett 6: 822-6 (2015)


BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0110 -62.5 0.570n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Topoisomerase IV


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O |r|
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA topoisomerase 4


ACS Med Chem Lett 6: 822-6 (2015)


BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0200 -61.1 2.30n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Topoisomerase IV


(Staphylococcus aureus)
BDBM50112815
PNG
(CHEMBL2221212)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)OP(O)(O)=O |r|
Show InChI InChI=1/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/s2
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0.0300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA topoisomerase 4


ACS Med Chem Lett 6: 822-6 (2015)


BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0370 -59.5 18n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004193
PNG
(CHEMBL3236476)
Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc32)c(C)n1
Show InChI InChI=1S/C25H30F2N4OS.C4H6O6/c1-17-20(16-31(28-17)23-19(14-29(2)3)5-4-6-21(23)26)15-30-10-8-25(9-11-30)24-18(7-12-32-25)13-22(27)33-24;5-1(3(7)8)2(6)4(9)10/h4-6,13,16H,7-12,14-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.0648n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004180
PNG
(CHEMBL3236474)
Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCCc1cc(F)sc21)-c1c(F)cccc1F
Show InChI InChI=1S/C22H22F3N3OS.C4H6O6/c1-14-16(13-28(26-14)20-17(23)3-2-4-18(20)24)12-27-8-6-22(7-9-27)21-15(5-10-29-22)11-19(25)30-21;5-1(3(7)8)2(6)4(9)10/h2-4,11,13H,5-10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.0711n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004195
PNG
(CHEMBL3236478)
Show SMILES OC(C(O)C(O)=O)C(O)=O.COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc32)c(C)n1
Show InChI InChI=1S/C23H27ClN4O2S.C4H6O6/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21;5-1(3(7)8)2(6)4(9)10/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.0908n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004175
PNG
(CHEMBL3236486)
Show SMILES Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1ncccc1-c1ncc[nH]1
Show InChI InChI=1S/C24H23ClF2N6OS/c1-15-16(13-33(31-15)22-17(3-2-6-30-22)21-28-7-8-29-21)12-32-9-4-23(5-10-32)20-18(11-19(25)35-20)24(26,27)14-34-23/h2-3,6-8,11,13H,4-5,9-10,12,14H2,1H3,(H,28,29)
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0.0916n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004196
PNG
(CHEMBL3236479)
Show SMILES OC(C(O)C(O)=O)C(O)=O.COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc32)c(C)n1
Show InChI InChI=1S/C23H27FN4O2S.C4H6O6/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21;5-1(3(7)8)2(6)4(9)10/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.0939n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004181
PNG
(CHEMBL3236475)
Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCCc1cc(F)sc21)-c1c(F)cccc1C(N)=O
Show InChI InChI=1S/C23H24F2N4O2S.C4H6O6/c1-14-16(13-29(27-14)20-17(22(26)30)3-2-4-18(20)24)12-28-8-6-23(7-9-28)21-15(5-10-31-23)11-19(25)32-21;5-1(3(7)8)2(6)4(9)10/h2-4,11,13H,5-10,12H2,1H3,(H2,26,30);1-2,5-6H,(H,7,8)(H,9,10)
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0.0954n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004174
PNG
(CHEMBL3236485)
Show SMILES OC(C(O)C(O)=O)C(O)=O.CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1
Show InChI InChI=1S/C24H26ClF3N4OS.C4H6O6/c1-15-17(13-32(30-15)21-16(11-29-2)4-3-5-19(21)26)12-31-8-6-23(7-9-31)22-18(10-20(25)34-22)24(27,28)14-33-23;5-1(3(7)8)2(6)4(9)10/h3-5,10,13,29H,6-9,11-12,14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.0970n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004176
PNG
(CHEMBL3236487)
Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1ncccc1CO
Show InChI InChI=1S/C22H23ClF2N4O2S.C4H6O6/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.105n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004173
PNG
(CHEMBL3236484)
Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1c(F)cccc1CO
Show InChI InChI=1S/C23H23ClF3N3O2S.C4H6O6/c1-14-16(11-30(28-14)20-15(12-31)3-2-4-18(20)25)10-29-7-5-22(6-8-29)21-17(9-19(24)33-21)23(26,27)13-32-22;5-1(3(7)8)2(6)4(9)10/h2-4,9,11,31H,5-8,10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.114n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004194
PNG
(CHEMBL3236477)
Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc32)c(C)n1
Show InChI InChI=1S/C25H30ClFN4OS.C4H6O6/c1-17-20(16-31(28-17)23-19(14-29(2)3)5-4-6-21(23)27)15-30-10-8-25(9-11-30)24-18(7-12-32-25)13-22(26)33-24;5-1(3(7)8)2(6)4(9)10/h4-6,13,16H,7-12,14-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.122n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004179
PNG
(CHEMBL3236473)
Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCCc1cc(F)sc21)-c1ncccc1F
Show InChI InChI=1S/C21H22F2N4OS.C4H6O6/c1-14-16(13-27(25-14)20-17(22)3-2-7-24-20)12-26-8-5-21(6-9-26)19-15(4-10-28-21)11-18(23)29-19;5-1(3(7)8)2(6)4(9)10/h2-3,7,11,13H,4-6,8-10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.139n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004166
PNG
(CHEMBL3236482)
Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1
Show InChI InChI=1S/C25H28ClF3N4OS.C4H6O6/c1-16-18(14-33(30-16)22-17(12-31(2)3)5-4-6-20(22)27)13-32-9-7-24(8-10-32)23-19(11-21(26)35-23)25(28,29)15-34-24;5-1(3(7)8)2(6)4(9)10/h4-6,11,14H,7-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.145n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004144
PNG
(CHEMBL3236480)
Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1c(F)cccc1F
Show InChI InChI=1S/C22H20ClF4N3OS.C4H6O6/c1-13-14(11-30(28-13)19-16(24)3-2-4-17(19)25)10-29-7-5-21(6-8-29)20-15(9-18(23)32-20)22(26,27)12-31-21;5-1(3(7)8)2(6)4(9)10/h2-4,9,11H,5-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.172n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004161
PNG
(CHEMBL3236481)
Show SMILES OC(C(O)C(O)=O)C(O)=O.Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1ncccc1F
Show InChI InChI=1S/C21H20ClF3N4OS.C4H6O6/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.176n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004177
PNG
(CHEMBL3236488)
Show SMILES OC(C(O)C(O)=O)C(O)=O.COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1
Show InChI InChI=1S/C23H25ClF2N4O2S.C4H6O6/c1-15-17(12-30(28-15)21-16(13-31-2)4-3-7-27-21)11-29-8-5-22(6-9-29)20-18(10-19(24)33-20)23(25,26)14-32-22;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,12H,5-6,8-9,11,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.185n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.200 -55.4 80n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.214n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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0.300 -54.4 37n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urotensin II receptor


(Homo sapiens (Human))
BDBM50244020
PNG
(4'-[1-({2-[Cyanomethyl-(3,4-dichloro-phenyl)-amino...)
Show SMILES CN(C(CN1CCCC1)c1ccc(cc1)-c1cccc(c1)C(N)=O)C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H31Cl2N5O2/c1-35(29(38)20-37(16-13-33)25-11-12-26(31)27(32)18-25)28(19-36-14-2-3-15-36)22-9-7-21(8-10-22)23-5-4-6-24(17-23)30(34)39/h4-12,17-18,28H,2-3,14-16,19-20H2,1H3,(H2,34,39)
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0.300n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human urotensin2 receptor


Bioorg Med Chem Lett 18: 3716-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.058
BindingDB Entry DOI: 10.7270/Q2RN37NJ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.360n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 1400-11 (2003)


Article DOI: 10.1038/sj.npp.1300203
BindingDB Entry DOI: 10.7270/Q2639N9T
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004171
PNG
(CHEMBL3236483)
Show SMILES OC(C(O)C(O)=O)C(O)=O.CN(C)Cc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc32)c(C)n1
Show InChI InChI=1S/C24H28ClF2N5OS.C4H6O6/c1-16-18(14-32(29-16)22-17(12-30(2)3)5-4-8-28-22)13-31-9-6-23(7-10-31)21-19(11-20(25)34-21)24(26,27)15-33-23;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14H,6-7,9-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
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0.371n/an/an/an/an/an/an/an/a



Centro de Investigaci�n Lilly

Curated by ChEMBL


Assay Description
Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 57: 3418-29 (2014)


Article DOI: 10.1021/jm500117r
BindingDB Entry DOI: 10.7270/Q26Q1ZS0
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135736
PNG
(US10179804, Example 121 | US8846601, 121 | US94582...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(N)=O |r|
Show InChI InChI=1/C48H71N17O9/c1-27(66)59-32(16-9-21-56-47(51)52)41(69)60-33-15-7-8-20-55-39(67)25-36(40(50)68)63-46(74)38(24-29-26-58-31-14-6-5-13-30(29)31)65-43(71)34(17-10-22-57-48(53)54)61-45(73)37(23-28-11-3-2-4-12-28)64-44(72)35(18-19-49)62-42(33)70/h2-6,11-14,26,32-38,58H,7-10,15-25,49H2,1H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,69)(H,61,73)(H,62,70)(H,63,74)(H,64,72)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36-,37+,38-/s2
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US Patent
0.400n/an/an/an/an/an/a7.5n/a



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US8846601 (2014)


BindingDB Entry DOI: 10.7270/Q2SF2TWK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135736
PNG
(US10179804, Example 121 | US8846601, 121 | US94582...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(N)=O |r|
Show InChI InChI=1/C48H71N17O9/c1-27(66)59-32(16-9-21-56-47(51)52)41(69)60-33-15-7-8-20-55-39(67)25-36(40(50)68)63-46(74)38(24-29-26-58-31-14-6-5-13-30(29)31)65-43(71)34(17-10-22-57-48(53)54)61-45(73)37(23-28-11-3-2-4-12-28)64-44(72)35(18-19-49)62-42(33)70/h2-6,11-14,26,32-38,58H,7-10,15-25,49H2,1H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,69)(H,61,73)(H,62,70)(H,63,74)(H,64,72)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36-,37+,38-/s2
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0.400n/an/an/an/an/an/an/an/a



Palatin Technologies, Inc.

US Patent




US Patent US10179804 (2019)


Article DOI: 10.1074/jbc.M702316200
BindingDB Entry DOI: 10.7270/Q24T6MFP
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135752
PNG
(US10179804, Example 137 | US8846601, 137 | US94582...)
Show SMILES NCC[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCCCC1 |r|
Show InChI InChI=1/C53H79N17O9/c54-23-22-39-48(76)68-40(27-31-13-3-1-4-14-31)49(77)66-38(21-12-26-62-53(58)59)47(75)69-41(28-33-30-63-35-18-8-7-17-34(33)35)50(78)64-36(44(55)72)19-9-10-24-60-43(71)29-42(51(79)67-39)70-46(74)37(20-11-25-61-52(56)57)65-45(73)32-15-5-2-6-16-32/h1,3-4,7-8,13-14,17-18,30,32,36-42,63H,2,5-6,9-12,15-16,19-29,54H2,(H2,55,72)(H,60,71)(H,64,78)(H,65,73)(H,66,77)(H,67,79)(H,68,76)(H,69,75)(H,70,74)(H4,56,57,61)(H4,58,59,62)/t36-,37-,38-,39-,40+,41-,42-/s2
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0.400n/an/an/an/an/an/an/an/a



Palatin Technologies, Inc.

US Patent




US Patent US10179804 (2019)


Article DOI: 10.1074/jbc.M702316200
BindingDB Entry DOI: 10.7270/Q24T6MFP
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50377218
PNG
(CHEMBL257171)
Show SMILES Cc1cc2OCC(=O)N(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2cc1C |w:17.18,16.25|
Show InChI InChI=1S/C28H35N3O3/c1-20-15-24-26(16-21(20)2)34-19-28(33)31(24)18-27(32)30-14-8-11-23(22-9-4-3-5-10-22)25(30)17-29-12-6-7-13-29/h3-5,9-10,15-16,23,25H,6-8,11-14,17-19H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135752
PNG
(US10179804, Example 137 | US8846601, 137 | US94582...)
Show SMILES NCC[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCCCC1 |r|
Show InChI InChI=1/C53H79N17O9/c54-23-22-39-48(76)68-40(27-31-13-3-1-4-14-31)49(77)66-38(21-12-26-62-53(58)59)47(75)69-41(28-33-30-63-35-18-8-7-17-34(33)35)50(78)64-36(44(55)72)19-9-10-24-60-43(71)29-42(51(79)67-39)70-46(74)37(20-11-25-61-52(56)57)65-45(73)32-15-5-2-6-16-32/h1,3-4,7-8,13-14,17-18,30,32,36-42,63H,2,5-6,9-12,15-16,19-29,54H2,(H2,55,72)(H,60,71)(H,64,78)(H,65,73)(H,66,77)(H,67,79)(H,68,76)(H,69,75)(H,70,74)(H4,56,57,61)(H4,58,59,62)/t36-,37-,38-,39-,40+,41-,42-/s2
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0.400n/an/an/an/an/an/a7.5n/a



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US8846601 (2014)


BindingDB Entry DOI: 10.7270/Q2SF2TWK
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50377220
PNG
(CHEMBL255509)
Show SMILES Clc1cc2OCC(=O)N(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2cc1Cl |w:17.18,16.25|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-20-13-22-24(14-21(20)28)34-17-26(33)31(22)16-25(32)30-12-6-9-19(18-7-2-1-3-8-18)23(30)15-29-10-4-5-11-29/h1-3,7-8,13-14,19,23H,4-6,9-12,15-17H2
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0.400n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135752
PNG
(US10179804, Example 137 | US8846601, 137 | US94582...)
Show SMILES NCC[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCCCC1 |r|
Show InChI InChI=1/C53H79N17O9/c54-23-22-39-48(76)68-40(27-31-13-3-1-4-14-31)49(77)66-38(21-12-26-62-53(58)59)47(75)69-41(28-33-30-63-35-18-8-7-17-34(33)35)50(78)64-36(44(55)72)19-9-10-24-60-43(71)29-42(51(79)67-39)70-46(74)37(20-11-25-61-52(56)57)65-45(73)32-15-5-2-6-16-32/h1,3-4,7-8,13-14,17-18,30,32,36-42,63H,2,5-6,9-12,15-16,19-29,54H2,(H2,55,72)(H,60,71)(H,64,78)(H,65,73)(H,66,77)(H,67,79)(H,68,76)(H,69,75)(H,70,74)(H4,56,57,61)(H4,58,59,62)/t36-,37-,38-,39-,40+,41-,42-/s2
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0.400 -55.8n/an/an/an/an/a7.537



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US9458201 (2016)


BindingDB Entry DOI: 10.7270/Q2HT2N79
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135736
PNG
(US10179804, Example 121 | US8846601, 121 | US94582...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(N)=O |r|
Show InChI InChI=1/C48H71N17O9/c1-27(66)59-32(16-9-21-56-47(51)52)41(69)60-33-15-7-8-20-55-39(67)25-36(40(50)68)63-46(74)38(24-29-26-58-31-14-6-5-13-30(29)31)65-43(71)34(17-10-22-57-48(53)54)61-45(73)37(23-28-11-3-2-4-12-28)64-44(72)35(18-19-49)62-42(33)70/h2-6,11-14,26,32-38,58H,7-10,15-25,49H2,1H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,69)(H,61,73)(H,62,70)(H,63,74)(H,64,72)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36-,37+,38-/s2
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0.400 -55.8n/an/an/an/an/a7.537



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US9458201 (2016)


BindingDB Entry DOI: 10.7270/Q2HT2N79
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244204
PNG
(CHEMBL4071962)
PDB

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0.470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135690
PNG
(US10179804, Example 75 | US8846601, 75 | US9458201...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H70N18O9/c1-28(69)62-35(14-8-20-58-49(52)53)43(72)64-36-15-7-19-57-41(70)18-17-34(42(51)71)63-47(76)39(23-30-25-60-33-13-6-5-12-32(30)33)67-44(73)37(16-9-21-59-50(54)55)65-46(75)38(22-29-10-3-2-4-11-29)66-48(77)40(68-45(36)74)24-31-26-56-27-61-31/h2-6,10-13,25-27,34-40,60H,7-9,14-24H2,1H3,(H2,51,71)(H,56,61)(H,57,70)(H,62,69)(H,63,76)(H,64,72)(H,65,75)(H,66,77)(H,67,73)(H,68,74)(H4,52,53,58)(H4,54,55,59)/t34-,35-,36-,37-,38+,39-,40-/s2
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0.600 -54.8n/an/an/an/an/a7.537



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US9458201 (2016)


BindingDB Entry DOI: 10.7270/Q2HT2N79
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135690
PNG
(US10179804, Example 75 | US8846601, 75 | US9458201...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H70N18O9/c1-28(69)62-35(14-8-20-58-49(52)53)43(72)64-36-15-7-19-57-41(70)18-17-34(42(51)71)63-47(76)39(23-30-25-60-33-13-6-5-12-32(30)33)67-44(73)37(16-9-21-59-50(54)55)65-46(75)38(22-29-10-3-2-4-11-29)66-48(77)40(68-45(36)74)24-31-26-56-27-61-31/h2-6,10-13,25-27,34-40,60H,7-9,14-24H2,1H3,(H2,51,71)(H,56,61)(H,57,70)(H,62,69)(H,63,76)(H,64,72)(H,65,75)(H,66,77)(H,67,73)(H,68,74)(H4,52,53,58)(H4,54,55,59)/t34-,35-,36-,37-,38+,39-,40-/s2
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0.600n/an/an/an/an/an/an/an/a



Palatin Technologies, Inc.

US Patent




US Patent US10179804 (2019)


Article DOI: 10.1074/jbc.M702316200
BindingDB Entry DOI: 10.7270/Q24T6MFP
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289804
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CC1(CC1)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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0.600 -52.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50377217
PNG
(CHEMBL256989)
Show SMILES Clc1cc2ncc(=O)n(CC(=O)N3CCCC(C3CN3CCCC3)c3ccccc3)c2cc1Cl |w:17.18,16.25|
Show InChI InChI=1S/C26H28Cl2N4O2/c27-20-13-22-23(14-21(20)28)32(25(33)15-29-22)17-26(34)31-12-6-9-19(18-7-2-1-3-8-18)24(31)16-30-10-4-5-11-30/h1-3,7-8,13-15,19,24H,4-6,9-12,16-17H2
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 3500-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.027
BindingDB Entry DOI: 10.7270/Q29024Q7
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135690
PNG
(US10179804, Example 75 | US8846601, 75 | US9458201...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H70N18O9/c1-28(69)62-35(14-8-20-58-49(52)53)43(72)64-36-15-7-19-57-41(70)18-17-34(42(51)71)63-47(76)39(23-30-25-60-33-13-6-5-12-32(30)33)67-44(73)37(16-9-21-59-50(54)55)65-46(75)38(22-29-10-3-2-4-11-29)66-48(77)40(68-45(36)74)24-31-26-56-27-61-31/h2-6,10-13,25-27,34-40,60H,7-9,14-24H2,1H3,(H2,51,71)(H,56,61)(H,57,70)(H,62,69)(H,63,76)(H,64,72)(H,65,75)(H,66,77)(H,67,73)(H,68,74)(H4,52,53,58)(H4,54,55,59)/t34-,35-,36-,37-,38+,39-,40-/s2
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0.600n/an/an/an/an/an/a7.5n/a



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US8846601 (2014)


BindingDB Entry DOI: 10.7270/Q2SF2TWK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135630
PNG
(US10179804, Example 15 | US8846601, 15 | US9458201...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](CN2C1=O)OCc1ccccc1)C(N)=O |r|
Show InChI InChI=1/C56H76N16O10/c1-33(73)66-41(21-12-24-63-55(58)59)49(76)71-45-29-47(74)62-23-11-10-20-40(48(57)75)67-52(79)44(27-36-30-65-39-19-9-8-18-38(36)39)69-50(77)42(22-13-25-64-56(60)61)68-51(78)43(26-34-14-4-2-5-15-34)70-53(80)46-28-37(31-72(46)54(45)81)82-32-35-16-6-3-7-17-35/h2-9,14-19,30,37,40-46,65H,10-13,20-29,31-32H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,58,59,63)(H4,60,61,64)/t37-,40+,41+,42+,43-,44+,45+,46+/s2
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0.700n/an/an/an/an/an/a7.5n/a



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US8846601 (2014)


BindingDB Entry DOI: 10.7270/Q2SF2TWK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289851
PNG
(2-(5-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES OC(=O)C(=O)c1sc(cc1F)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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0.700 -52.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135717
PNG
(US10179804, Example 102 | US8846601, 102 | US94582...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H75N19O9/c1-28(70)63-34(16-8-22-59-48(52)53)42(73)67-37-19-20-40(71)58-21-7-15-33(41(51)72)64-47(78)39(26-30-27-62-32-14-6-5-13-31(30)32)69-44(75)36(18-10-24-61-50(56)57)66-46(77)38(25-29-11-3-2-4-12-29)68-43(74)35(65-45(37)76)17-9-23-60-49(54)55/h2-6,11-14,27,33-39,62H,7-10,15-26H2,1H3,(H2,51,72)(H,58,71)(H,63,70)(H,64,78)(H,65,76)(H,66,77)(H,67,73)(H,68,74)(H,69,75)(H4,52,53,59)(H4,54,55,60)(H4,56,57,61)/t33-,34-,35-,36-,37-,38+,39-/s2
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0.700n/an/an/an/an/an/an/an/a



Palatin Technologies, Inc.

US Patent




US Patent US10179804 (2019)


Article DOI: 10.1074/jbc.M702316200
BindingDB Entry DOI: 10.7270/Q24T6MFP
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135717
PNG
(US10179804, Example 102 | US8846601, 102 | US94582...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H75N19O9/c1-28(70)63-34(16-8-22-59-48(52)53)42(73)67-37-19-20-40(71)58-21-7-15-33(41(51)72)64-47(78)39(26-30-27-62-32-14-6-5-13-31(30)32)69-44(75)36(18-10-24-61-50(56)57)66-46(77)38(25-29-11-3-2-4-12-29)68-43(74)35(65-45(37)76)17-9-23-60-49(54)55/h2-6,11-14,27,33-39,62H,7-10,15-26H2,1H3,(H2,51,72)(H,58,71)(H,63,70)(H,64,78)(H,65,76)(H,66,77)(H,67,73)(H,68,74)(H,69,75)(H4,52,53,59)(H4,54,55,60)(H4,56,57,61)/t33-,34-,35-,36-,37-,38+,39-/s2
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0.700 -54.4n/an/an/an/an/a7.537



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US9458201 (2016)


BindingDB Entry DOI: 10.7270/Q2HT2N79
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135630
PNG
(US10179804, Example 15 | US8846601, 15 | US9458201...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](CN2C1=O)OCc1ccccc1)C(N)=O |r|
Show InChI InChI=1/C56H76N16O10/c1-33(73)66-41(21-12-24-63-55(58)59)49(76)71-45-29-47(74)62-23-11-10-20-40(48(57)75)67-52(79)44(27-36-30-65-39-19-9-8-18-38(36)39)69-50(77)42(22-13-25-64-56(60)61)68-51(78)43(26-34-14-4-2-5-15-34)70-53(80)46-28-37(31-72(46)54(45)81)82-32-35-16-6-3-7-17-35/h2-9,14-19,30,37,40-46,65H,10-13,20-29,31-32H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,58,59,63)(H4,60,61,64)/t37-,40+,41+,42+,43-,44+,45+,46+/s2
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Article
US Patent
0.700n/an/an/an/an/an/an/an/a



Palatin Technologies, Inc.

US Patent




US Patent US10179804 (2019)


Article DOI: 10.1074/jbc.M702316200
BindingDB Entry DOI: 10.7270/Q24T6MFP
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135717
PNG
(US10179804, Example 102 | US8846601, 102 | US94582...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H75N19O9/c1-28(70)63-34(16-8-22-59-48(52)53)42(73)67-37-19-20-40(71)58-21-7-15-33(41(51)72)64-47(78)39(26-30-27-62-32-14-6-5-13-31(30)32)69-44(75)36(18-10-24-61-50(56)57)66-46(77)38(25-29-11-3-2-4-12-29)68-43(74)35(65-45(37)76)17-9-23-60-49(54)55/h2-6,11-14,27,33-39,62H,7-10,15-26H2,1H3,(H2,51,72)(H,58,71)(H,63,70)(H,64,78)(H,65,76)(H,66,77)(H,67,73)(H,68,74)(H,69,75)(H4,52,53,59)(H4,54,55,60)(H4,56,57,61)/t33-,34-,35-,36-,37-,38+,39-/s2
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0.700n/an/an/an/an/an/a7.5n/a



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay is performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, o...


US Patent US8846601 (2014)


BindingDB Entry DOI: 10.7270/Q2SF2TWK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM135630
PNG
(US10179804, Example 15 | US8846601, 15 | US9458201...)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](CN2C1=O)OCc1ccccc1)C(N)=O |r|
Show InChI InChI=1/C56H76N16O10/c1-33(73)66-41(21-12-24-63-55(58)59)49(76)71-45-29-47(74)62-23-11-10-20-40(48(57)75)67-52(79)44(27-36-30-65-39-19-9-8-18-38(36)39)69-50(77)42(22-13-25-64-56(60)61)68-51(78)43(26-34-14-4-2-5-15-34)70-53(80)46-28-37(31-72(46)54(45)81)82-32-35-16-6-3-7-17-35/h2-9,14-19,30,37,40-46,65H,10-13,20-29,31-32H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,58,59,63)(H4,60,61,64)/t37-,40+,41+,42+,43-,44+,45+,46+/s2
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0.700 -54.4n/an/an/an/an/an/a37



Palatin Technologies, Inc.

US Patent


Assay Description
A competitive inhibition binding assay was performed employing Eu-NDP-α-MSH (PerkinElmer Life Sciences catalog No. AD0225) with determination b...


US Patent US9458201 (2016)


BindingDB Entry DOI: 10.7270/Q2HT2N79
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
PDB
MMDB

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0.720 -52.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
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