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Compile Data Set for Download or QSAR

Found 352 hits with Last Name = 'cai' and Initial = 'p'   
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
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50230827
PNG
(CHEMBL253364 | MK-9)
Show SMILES N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C47H60N14O7/c48-33-16-17-40(62)53-18-6-5-12-35(41(49)63)57-45(67)38(22-30-24-55-34-11-4-3-10-32(30)34)61-43(65)36(13-7-19-54-47(50)51)58-44(66)37(21-27-14-15-28-8-1-2-9-29(28)20-27)60-46(68)39(59-42(33)64)23-31-25-52-26-56-31/h1-4,8-11,14-15,20,24-26,33,35-39,55H,5-7,12-13,16-19,21-23,48H2,(H2,49,63)(H,52,56)(H,53,62)(H,57,67)(H,58,66)(H,59,64)(H,60,68)(H,61,65)(H4,50,51,54)/t33-,35-,36-,37-,38+,39-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50193833
PNG
(CHEMBL220018 | N-[(S)-1-((3S,8aS)-3-benzyl-hexahyd...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C31H41N7O2/c32-31(33)34-16-6-13-28(36-29(39)15-14-23-19-35-27-12-5-4-11-26(23)27)30(40)38-21-24-10-7-17-37(24)20-25(38)18-22-8-2-1-3-9-22/h1-5,8-9,11-12,19,24-25,28,35H,6-7,10,13-18,20-21H2,(H,36,39)(H4,32,33,34)/t24-,25-,28-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50193829
PNG
(CHEMBL425442 | N-(2-(1H-indol-3-yl)ethyl)-4-((3R,8...)
Show SMILES O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C28H34N4O2/c33-27(29-15-14-22-18-30-26-11-5-4-10-25(22)26)12-13-28(34)32-20-23-9-6-16-31(23)19-24(32)17-21-7-2-1-3-8-21/h1-5,7-8,10-11,18,23-24,30H,6,9,12-17,19-20H2,(H,29,33)/t23-,24+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)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](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC1 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50193831
PNG
(CHEMBL218558 | N-(6-((3S,8aS)-3-benzyl-hexahydropy...)
Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C31H40N4O2/c36-30(17-16-25-21-33-29-14-7-6-13-28(25)29)32-18-8-2-5-15-31(37)35-23-26-12-9-19-34(26)22-27(35)20-24-10-3-1-4-11-24/h1,3-4,6-7,10-11,13-14,21,26-27,33H,2,5,8-9,12,15-20,22-23H2,(H,32,36)/t26-,27-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50193834
PNG
(CHEMBL218361 | N-(2-(1H-indol-3-yl)ethyl)-4-((3S,8...)
Show SMILES O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C28H34N4O2/c33-27(29-15-14-22-18-30-26-11-5-4-10-25(22)26)12-13-28(34)32-20-23-9-6-16-31(23)19-24(32)17-21-7-2-1-3-8-21/h1-5,7-8,10-11,18,23-24,30H,6,9,12-17,19-20H2,(H,29,33)/t23-,24-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50193830
PNG
(1-((3S,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazi...)
Show SMILES O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C25H29N3O/c29-25(13-12-20-16-26-24-11-5-4-10-23(20)24)28-18-21-9-6-14-27(21)17-22(28)15-19-7-2-1-3-8-19/h1-5,7-8,10-11,16,21-22,26H,6,9,12-15,17-18H2/t21-,22-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50409078
PNG
(CHEMBL325761)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(F)c(F)c3)ccc12
Show InChI InChI=1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-13(4-5-14(10)17)22-9-12-3-6-15(19)16(20)7-12/h3-8H,9H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of rat brain mitochondrial MAOB using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production by spectrophotometry


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)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](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50193836
PNG
(1-((3R,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazi...)
Show SMILES O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
Show InChI InChI=1S/C22H26N2O/c25-22(15-19-10-5-2-6-11-19)24-17-20-12-7-13-23(20)16-21(24)14-18-8-3-1-4-9-18/h1-6,8-11,20-21H,7,12-17H2/t20-,21+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50193832
PNG
(1-((3R,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazi...)
Show SMILES O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
Show InChI InChI=1S/C25H29N3O/c29-25(13-12-20-16-26-24-11-5-4-10-23(20)24)28-18-21-9-6-14-27(21)17-22(28)15-19-7-2-1-3-8-19/h1-5,7-8,10-11,16,21-22,26H,6,9,12-15,17-18H2/t21-,22+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199097
PNG
(CHEMBL3911291)
Show SMILES CC(=O)c1ccc(OCc2cccc(Cl)c2)cc1O
Show InChI InChI=1S/C15H13ClO3/c1-10(17)14-6-5-13(8-15(14)18)19-9-11-3-2-4-12(16)7-11/h2-8,18H,9H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production incubated for 20 mins by fl...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50193836
PNG
(1-((3R,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazi...)
Show SMILES O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
Show InChI InChI=1S/C22H26N2O/c25-22(15-19-10-5-2-6-11-19)24-17-20-12-7-13-23(20)16-21(24)14-18-8-3-1-4-9-18/h1-6,8-11,20-21H,7,12-17H2/t20-,21+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)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](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50121268
PNG
(21-(2-Acetylamino-hexanoylamino)-7-[3-(diaminometh...)
Show SMILES CCCC[C@@H](NC(C)=O)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](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O
Show InChI InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41-,42+,43-,44-,45+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50193835
PNG
(1-((3S,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazi...)
Show SMILES O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C22H26N2O/c25-22(15-19-10-5-2-6-11-19)24-17-20-12-7-13-23(20)16-21(24)14-18-8-3-1-4-9-18/h1-6,8-11,20-21H,7,12-17H2/t20-,21-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting


Bioorg Med Chem Lett 21: 3099-102 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.019
BindingDB Entry DOI: 10.7270/Q2BC3ZVF
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting


Bioorg Med Chem Lett 21: 3099-102 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.019
BindingDB Entry DOI: 10.7270/Q2BC3ZVF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199101
PNG
(CHEMBL3920226)
Show SMILES CC(=O)c1ccc(OCc2cccc(F)c2)cc1O
Show InChI InChI=1S/C15H13FO3/c1-10(17)14-6-5-13(8-15(14)18)19-9-11-3-2-4-12(16)7-11/h2-8,18H,9H2,1H3
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n/an/a 2.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production incubated for 20 mins by fl...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50282510
PNG
(7-(4-Chloro-benzyloxy)-3,4-dimethyl-chromen-2-one ...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C18H15ClO3/c1-11-12(2)18(20)22-17-9-15(7-8-16(11)17)21-10-13-3-5-14(19)6-4-13/h3-9H,10H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of rat brain mitochondrial MAOB using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production by spectrophotometry


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM50409097
PNG
(CHEMBL108697)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cccc(F)c3)ccc12
Show InChI InChI=1S/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of rat brain mitochondrial MAOB using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production by spectrophotometry


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199094
PNG
(CHEMBL3948027)
Show SMILES CC(=O)c1ccc(OCc2ccc(F)cc2)cc1O
Show InChI InChI=1S/C15H13FO3/c1-10(17)14-7-6-13(8-15(14)18)19-9-11-2-4-12(16)5-3-11/h2-8,18H,9H2,1H3
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline production incubated for 20 mins by fl...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50121268
PNG
(21-(2-Acetylamino-hexanoylamino)-7-[3-(diaminometh...)
Show SMILES CCCC[C@@H](NC(C)=O)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](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O
Show InChI InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41-,42+,43-,44-,45+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50193832
PNG
(1-((3R,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazi...)
Show SMILES O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
Show InChI InChI=1S/C25H29N3O/c29-25(13-12-20-16-26-24-11-5-4-10-23(20)24)28-18-21-9-6-14-27(21)17-22(28)15-19-7-2-1-3-8-19/h1-5,7-8,10-11,16,21-22,26H,6,9,12-15,17-18H2/t21-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting


Bioorg Med Chem Lett 21: 3099-102 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.019
BindingDB Entry DOI: 10.7270/Q2BC3ZVF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50409078
PNG
(CHEMBL325761)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(F)c(F)c3)ccc12
Show InChI InChI=1S/C18H14F2O3/c1-10-11(2)18(21)23-17-8-13(4-5-14(10)17)22-9-12-3-6-15(19)16(20)7-12/h3-8H,9H2,1-2H3
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n/an/a 4.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50409097
PNG
(CHEMBL108697)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3cccc(F)c3)ccc12
Show InChI InChI=1S/C18H15FO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50193836
PNG
(1-((3R,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]pyrazi...)
Show SMILES O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
Show InChI InChI=1S/C22H26N2O/c25-22(15-19-10-5-2-6-11-19)24-17-20-12-7-13-23(20)16-21(24)14-18-8-3-1-4-9-18/h1-6,8-11,20-21H,7,12-17H2/t20-,21+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199103
PNG
(CHEMBL3938837)
Show SMILES FC(F)(F)c1ccc(COc2ccc3C(=O)OCc3c2)cc1
Show InChI InChI=1S/C16H11F3O3/c17-16(18,19)12-3-1-10(2-4-12)8-21-13-5-6-14-11(7-13)9-22-15(14)20/h1-7H,8-9H2
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n/an/a 6.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50282510
PNG
(7-(4-Chloro-benzyloxy)-3,4-dimethyl-chromen-2-one ...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C18H15ClO3/c1-11-12(2)18(20)22-17-9-15(7-8-16(11)17)21-10-13-3-5-14(19)6-4-13/h3-9H,10H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells


Bioorg Med Chem Lett 16: 5462-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.015
BindingDB Entry DOI: 10.7270/Q2XD11BD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50017427
PNG
(CHEMBL3288295)
Show SMILES Clc1ccc(COc2ccc3C(=O)CCCc3c2)cc1
Show InChI InChI=1S/C17H15ClO2/c18-14-6-4-12(5-7-14)11-20-15-8-9-16-13(10-15)2-1-3-17(16)19/h4-10H,1-3,11H2
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n/an/a 7.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)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](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC5 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM10989
PNG
((1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-ami...)
Show SMILES C#CCN[C@@H]1CCc2ccccc12
Show InChI InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50184359
PNG
((3S,6S,9R,12S,15S,23S)-15-((S)-2-acetylamino-hexan...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting


Bioorg Med Chem Lett 21: 3099-102 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.019
BindingDB Entry DOI: 10.7270/Q2BC3ZVF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM92663
PNG
(C7-substituted chromone derivative, 3n)
Show SMILES FC(F)(F)c1ccc(COc2ccc3c(c2)occc3=O)cc1
Show InChI InChI=1S/C17H11F3O3/c18-17(19,20)12-3-1-11(2-4-12)10-23-13-5-6-14-15(21)7-8-22-16(14)9-13/h1-9H,10H2
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n/an/a 8n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as decrease in 4-hydroxyquinoline pr...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199104
PNG
(CHEMBL2430707)
Show SMILES Brc1cccc(COc2ccc3CCC(=O)Nc3c2)c1
Show InChI InChI=1S/C16H14BrNO2/c17-13-3-1-2-11(8-13)10-20-14-6-4-12-5-7-16(19)18-15(12)9-14/h1-4,6,8-9H,5,7,10H2,(H,18,19)
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n/an/a 8.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199106
PNG
(CHEMBL3929816)
Show SMILES Fc1ccc(COc2ccc3C(=O)OCc3c2)cc1
Show InChI InChI=1S/C15H11FO3/c16-12-3-1-10(2-4-12)8-18-13-5-6-14-11(7-13)9-19-15(14)17/h1-7H,8-9H2
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n/an/a 8.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199095
PNG
(CHEMBL3771110)
Show SMILES CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C15H13ClO2/c1-11(17)13-3-2-4-15(9-13)18-10-12-5-7-14(16)8-6-12/h2-9H,10H2,1H3
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50230824
PNG
(CHEMBL398665 | c[CO-(CH2)3-CO-Pro-D-Nal(2)-Arg-Trp...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)CCCNCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C52H63N11O7/c53-46(65)40-18-7-8-24-56-25-10-21-45(64)37-15-3-4-16-38(37)51(70)63-27-11-20-44(63)50(69)62-42(29-32-22-23-33-12-1-2-13-34(33)28-32)48(67)60-41(19-9-26-57-52(54)55)47(66)61-43(49(68)59-40)30-35-31-58-39-17-6-5-14-36(35)39/h1-6,12-17,22-23,28,31,40-44,56,58H,7-11,18-21,24-27,29-30H2,(H2,53,65)(H,59,68)(H,60,67)(H,61,66)(H,62,69)(H4,54,55,57)/t40-,41-,42+,43-,44-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50337524
PNG
(7-(4-fluorobenzyloxy)chroman-4-one | CHEMBL1682819)
Show SMILES Fc1ccc(COc2ccc3C(=O)CCOc3c2)cc1
Show InChI InChI=1S/C16H13FO3/c17-12-3-1-11(2-4-12)10-20-13-5-6-14-15(18)7-8-19-16(14)9-13/h1-6,9H,7-8,10H2
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n/an/a 12n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50230816
PNG
(CHEMBL267265 | c[CO-(CH2)2-CO-Nle-D-Nal(2)-Arg-Trp...)
Show SMILES N[C@H]1CCCCC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
Show InChI InChI=1S/C46H61N11O7/c47-34-14-5-3-12-32(58)20-21-40(59)51-22-8-7-16-36(41(48)60)54-45(64)39(26-31-27-53-35-15-6-4-13-33(31)35)57-43(62)37(17-9-23-52-46(49)50)55-44(63)38(56-42(34)61)25-28-18-19-29-10-1-2-11-30(29)24-28/h1-2,4,6,10-11,13,15,18-19,24,27,34,36-39,53H,3,5,7-9,12,14,16-17,20-23,25-26,47H2,(H2,48,60)(H,51,59)(H,54,64)(H,55,63)(H,56,61)(H,57,62)(H4,49,50,52)/t34-,36-,37-,38+,39-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells


J Med Chem 51: 187-95 (2008)


Article DOI: 10.1021/jm070461w
BindingDB Entry DOI: 10.7270/Q2V125N2
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50017425
PNG
(CHEMBL3288293)
Show SMILES Fc1ccc(COc2ccc3C(=O)CCCc3c2)cc1
Show InChI InChI=1S/C17H15FO2/c18-14-6-4-12(5-7-14)11-20-15-8-9-16-13(10-15)2-1-3-17(16)19/h4-10H,1-3,11H2
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199108
PNG
(CHEMBL3919232)
Show SMILES CC(=O)c1ccc(OCc2cccc(Cl)c2)cc1F
Show InChI InChI=1S/C15H12ClFO2/c1-10(18)14-6-5-13(8-15(14)17)19-9-11-3-2-4-12(16)7-11/h2-8H,9H2,1H3
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199110
PNG
(CHEMBL3741461)
Show SMILES CC1(C)CC(=O)c2ccc(OCc3ccc(F)cc3)cc2O1
Show InChI InChI=1S/C18H17FO3/c1-18(2)10-16(20)15-8-7-14(9-17(15)22-18)21-11-12-3-5-13(19)6-4-12/h3-9H,10-11H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199091
PNG
(CHEMBL3910900)
Show SMILES Clc1ccc(COc2ccc3C(=O)OCc3c2)cc1
Show InChI InChI=1S/C15H11ClO3/c16-12-3-1-10(2-4-12)8-18-13-5-6-14-11(7-13)9-19-15(14)17/h1-7H,8-9H2
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n/an/a 14n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50199105
PNG
(CHEMBL2430706)
Show SMILES Clc1cccc(COc2ccc3CCC(=O)Nc3c2)c1
Show InChI InChI=1S/C16H14ClNO2/c17-13-3-1-2-11(8-13)10-20-14-6-4-12-5-7-16(19)18-15(12)9-14/h1-4,6,8-9H,5,7,10H2,(H,18,19)
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n/an/a 14n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric met...


Bioorg Med Chem 24: 5929-5940 (2016)


Article DOI: 10.1016/j.bmc.2016.09.050
BindingDB Entry DOI: 10.7270/Q2FN1854
More data for this
Ligand-Target Pair
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