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Compile Data Set for Download or QSAR

Found 302 hits with Last Name = 'kavarana' and Initial = 'mj'   
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 5 (MC5R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114088
PNG
(9-Benzyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES C[C@@H]1NC(=O)CCC(=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
Show InChI InChI=1S/C39H53N11O7/c1-23-35(54)49-30(20-24-10-3-2-4-11-24)37(56)48-29(15-9-19-44-39(41)42)36(55)50-31(21-25-22-45-27-13-6-5-12-26(25)27)38(57)47-28(34(40)53)14-7-8-18-43-32(51)16-17-33(52)46-23/h2-6,10-13,22-23,28-31,45H,7-9,14-21H2,1H3,(H2,40,53)(H,43,51)(H,46,52)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H4,41,42,44)/t23-,28+,29-,30+,31+/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114083
PNG
(9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1
KEGG

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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114083
PNG
(9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
KEGG

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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114085
PNG
((O)C-(C6H4)-C(O)-c[His-D-Phe-Arg-Trp-Lys]-NH2) (MK...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H55N13O7/c47-39(60)34-17-8-9-19-51-40(61)31-14-4-5-15-32(31)41(62)57-38(23-29-25-50-26-54-29)45(66)58-36(21-27-11-2-1-3-12-27)43(64)56-35(18-10-20-52-46(48)49)42(63)59-37(44(65)55-34)22-28-24-53-33-16-7-6-13-30(28)33/h1-7,11-16,24-26,34-38,53H,8-10,17-23H2,(H2,47,60)(H,50,54)(H,51,61)(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114079
PNG
(15-(2-Acetylamino-hexanoylamino)-9-benzyl-6-(3-gua...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[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=1S/C51H71N15O9/c1-3-4-17-37(60-30(2)67)45(70)66-42-26-43(68)56-21-12-6-9-19-36(44(52)69)61-48(73)40(24-32-27-58-35-18-11-10-16-34(32)35)64-46(71)38(20-13-22-57-51(53)54)62-47(72)39(23-31-14-7-5-8-15-31)63-49(74)41(65-50(42)75)25-33-28-55-29-59-33/h5,7-8,10-11,14-16,18,27-29,36-42,58H,3-4,6,9,12-13,17,19-26H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,57)
KEGG

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1n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114079
PNG
(15-(2-Acetylamino-hexanoylamino)-9-benzyl-6-(3-gua...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[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=1S/C51H71N15O9/c1-3-4-17-37(60-30(2)67)45(70)66-42-26-43(68)56-21-12-6-9-19-36(44(52)69)61-48(73)40(24-32-27-58-35-18-11-10-16-34(32)35)64-46(71)38(20-13-22-57-51(53)54)62-47(72)39(23-31-14-7-5-8-15-31)63-49(74)41(65-50(42)75)25-33-28-55-29-59-33/h5,7-8,10-11,14-16,18,27-29,36-42,58H,3-4,6,9,12-13,17,19-26H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,57)
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1.20n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114087
PNG
(9-Benzyl-6-(3-guanidino-propyl)-12-(3H-imidazol-4-...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C42H55N13O7/c43-37(58)30-13-6-7-17-47-35(56)15-16-36(57)51-34(21-27-23-46-24-50-27)41(62)54-32(19-25-9-2-1-3-10-25)39(60)53-31(14-8-18-48-42(44)45)38(59)55-33(40(61)52-30)20-26-22-49-29-12-5-4-11-28(26)29/h1-5,9-12,22-24,30-34,49H,6-8,13-21H2,(H2,43,58)(H,46,50)(H,47,56)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,44,45,48)/t30-,31+,32-,33-,34+/m1/s1
KEGG

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5.70n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114078
PNG
(8-(3-Guanidino-propyl)-2-(3H-imidazol-4-ylmethyl)-...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C47H59N13O7/c48-42(63)35-13-5-6-19-52-40(61)15-7-16-41(62)56-39(24-32-26-51-27-55-32)46(67)59-37(22-28-17-18-29-9-1-2-10-30(29)21-28)44(65)58-36(14-8-20-53-47(49)50)43(64)60-38(45(66)57-35)23-31-25-54-34-12-4-3-11-33(31)34/h1-4,9-12,17-18,21,25-27,35-39,54H,5-8,13-16,19-20,22-24H2,(H2,48,63)(H,51,55)(H,52,61)(H,56,62)(H,57,66)(H,58,65)(H,59,67)(H,60,64)(H4,49,50,53)/t35-,36+,37-,38-,39+/m1/s1
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5.90n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114079
PNG
(15-(2-Acetylamino-hexanoylamino)-9-benzyl-6-(3-gua...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCCC[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=1S/C51H71N15O9/c1-3-4-17-37(60-30(2)67)45(70)66-42-26-43(68)56-21-12-6-9-19-36(44(52)69)61-48(73)40(24-32-27-58-35-18-11-10-16-34(32)35)64-46(71)38(20-13-22-57-51(53)54)62-47(72)39(23-31-14-7-5-8-15-31)63-49(74)41(65-50(42)75)25-33-28-55-29-59-33/h5,7-8,10-11,14-16,18,27-29,36-42,58H,3-4,6,9,12-13,17,19-26H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,57)
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7n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114084
PNG
((O)C-(C6H4)-C(O)-c[His-D-Nal(2')-Arg-Trp-Lys]-NH2)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C50H57N13O7/c51-43(64)38-16-7-8-20-55-44(65)35-13-3-4-14-36(35)45(66)61-42(25-33-27-54-28-58-33)49(70)62-40(23-29-18-19-30-10-1-2-11-31(30)22-29)47(68)60-39(17-9-21-56-50(52)53)46(67)63-41(48(69)59-38)24-32-26-57-37-15-6-5-12-34(32)37/h1-6,10-15,18-19,22,26-28,38-42,57H,7-9,16-17,20-21,23-25H2,(H2,51,64)(H,54,58)(H,55,65)(H,59,69)(H,60,68)(H,61,66)(H,62,70)(H,63,67)(H4,52,53,56)/t38-,39+,40-,41-,42+/m1/s1
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7.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114080
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H57N13O7/c47-41(62)34-12-5-6-18-51-39(60)16-17-40(61)55-38(23-31-25-50-26-54-31)45(66)58-36(21-27-14-15-28-8-1-2-9-29(28)20-27)43(64)57-35(13-7-19-52-46(48)49)42(63)59-37(44(65)56-34)22-30-24-53-33-11-4-3-10-32(30)33/h1-4,8-11,14-15,20,24-26,34-38,53H,5-7,12-13,16-19,21-23H2,(H2,47,62)(H,50,54)(H,51,60)(H,55,61)(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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12n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092826
PNG
((2S)-2-amino-5-{[(1R)-1-[({[(4-bromophenyl)(hydrox...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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14n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50039111
PNG
(S-(N-Hydroxy-N-(4-bromophenyl)carbamoyl)glutathion...)
Show SMILES [NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC([O-])=O)C([O-])=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1
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14n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against human erythrocyte glyoxalase I


J Med Chem 37: 2161-6 (1994)


BindingDB Entry DOI: 10.7270/Q2TT4RKK
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092827
PNG
(CHEMBL127840 | S-(N-hexyl-N-hydroxycarbamoyl)gluta...)
Show SMILES CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C17H30N4O8S/c1-2-3-4-5-8-21(29)17(28)30-10-12(15(25)19-9-14(23)24)20-13(22)7-6-11(18)16(26)27/h11-12,29H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
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16n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092831
PNG
(CHEMBL128836 | S-(N-heptyl-N-hydroxycarbamoyl)glut...)
Show SMILES CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C18H32N4O8S/c1-2-3-4-5-6-9-22(30)18(29)31-11-13(16(26)20-10-15(24)25)21-14(23)8-7-12(19)17(27)28/h12-13,30H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-/m0/s1
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18n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114078
PNG
(8-(3-Guanidino-propyl)-2-(3H-imidazol-4-ylmethyl)-...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C47H59N13O7/c48-42(63)35-13-5-6-19-52-40(61)15-7-16-41(62)56-39(24-32-26-51-27-55-32)46(67)59-37(22-28-17-18-29-9-1-2-10-30(29)21-28)44(65)58-36(14-8-20-53-47(49)50)43(64)60-38(45(66)57-35)23-31-25-54-34-12-4-3-11-33(31)34/h1-4,9-12,17-18,21,25-27,35-39,54H,5-8,13-16,19-20,22-24H2,(H2,48,63)(H,51,55)(H,52,61)(H,56,62)(H,57,66)(H,58,65)(H,59,67)(H,60,64)(H4,49,50,53)/t35-,36+,37-,38-,39+/m1/s1
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26n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092824
PNG
(CHEMBL131578 | S-(N-4chlorophenyl-N-hydroxycarbamo...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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46n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50039108
PNG
(S-(N-Hydroxy-N-(4-chlorophenyl)carbamoyl)glutathio...)
Show SMILES [NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC([O-])=O)C([O-])=O
Show InChI InChI=1S/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1
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46n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against human erythrocyte glyoxalase I


J Med Chem 37: 2161-6 (1994)


BindingDB Entry DOI: 10.7270/Q2TT4RKK
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114084
PNG
((O)C-(C6H4)-C(O)-c[His-D-Nal(2')-Arg-Trp-Lys]-NH2)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C50H57N13O7/c51-43(64)38-16-7-8-20-55-44(65)35-13-3-4-14-36(35)45(66)61-42(25-33-27-54-28-58-33)49(70)62-40(23-29-18-19-30-10-1-2-11-31(30)22-29)47(68)60-39(17-9-21-56-50(52)53)46(67)63-41(48(69)59-38)24-32-26-57-37-15-6-5-12-34(32)37/h1-6,10-15,18-19,22,26-28,38-42,57H,7-9,16-17,20-21,23-25H2,(H2,51,64)(H,54,58)(H,55,65)(H,59,69)(H,60,68)(H,61,66)(H,62,70)(H,63,67)(H4,52,53,56)/t38-,39+,40-,41-,42+/m1/s1
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57n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114085
PNG
((O)C-(C6H4)-C(O)-c[His-D-Phe-Arg-Trp-Lys]-NH2) (MK...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H55N13O7/c47-39(60)34-17-8-9-19-51-40(61)31-14-4-5-15-32(31)41(62)57-38(23-29-25-50-26-54-29)45(66)58-36(21-27-11-2-1-3-12-27)43(64)56-35(18-10-20-52-46(48)49)42(63)59-37(44(65)55-34)22-28-24-53-33-16-7-6-13-30(28)33/h1-7,11-16,24-26,34-38,53H,8-10,17-23H2,(H2,47,60)(H,50,54)(H,51,61)(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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58n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114087
PNG
(9-Benzyl-6-(3-guanidino-propyl)-12-(3H-imidazol-4-...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C42H55N13O7/c43-37(58)30-13-6-7-17-47-35(56)15-16-36(57)51-34(21-27-23-46-24-50-27)41(62)54-32(19-25-9-2-1-3-10-25)39(60)53-31(14-8-18-48-42(44)45)38(59)55-33(40(61)52-30)20-26-22-49-29-12-5-4-11-28(26)29/h1-5,9-12,22-24,30-34,49H,6-8,13-21H2,(H2,43,58)(H,46,50)(H,47,56)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,44,45,48)/t30-,31+,32-,33-,34+/m1/s1
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77n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114080
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H57N13O7/c47-41(62)34-12-5-6-18-51-39(60)16-17-40(61)55-38(23-31-25-50-26-54-31)45(66)58-36(21-27-14-15-28-8-1-2-9-29(28)20-27)43(64)57-35(13-7-19-52-46(48)49)42(63)59-37(44(65)56-34)22-30-24-53-33-11-4-3-10-32(30)33/h1-4,8-11,14-15,20,24-26,34-38,53H,5-7,12-13,16-19,21-23H2,(H2,47,62)(H,50,54)(H,51,60)(H,55,61)(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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87n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114082
PNG
(5-Benzyl-8-(3-guanidino-propyl)-2-(3H-imidazol-4-y...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C43H57N13O7/c44-38(59)31-14-6-7-18-48-36(57)16-8-17-37(58)52-35(22-28-24-47-25-51-28)42(63)55-33(20-26-10-2-1-3-11-26)40(61)54-32(15-9-19-49-43(45)46)39(60)56-34(41(62)53-31)21-27-23-50-30-13-5-4-12-29(27)30/h1-5,10-13,23-25,31-35,50H,6-9,14-22H2,(H2,44,59)(H,47,51)(H,48,57)(H,52,58)(H,53,62)(H,54,61)(H,55,63)(H,56,60)(H4,45,46,49)/t31-,32+,33-,34-,35+/m1/s1
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110n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114086
PNG
(CHEMBL433413 | MK-11 | N-[1-(1-{1-[1-(5-Amino-1-ca...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(O)=O)C(N)=O
Show InChI InChI=1S/C42H57N13O8/c43-17-7-6-13-30(37(44)59)52-40(62)33(20-26-22-49-29-12-5-4-11-28(26)29)55-38(60)31(14-8-18-48-42(45)46)53-39(61)32(19-25-9-2-1-3-10-25)54-41(63)34(21-27-23-47-24-50-27)51-35(56)15-16-36(57)58/h1-5,9-12,22-24,30-34,49H,6-8,13-21,43H2,(H2,44,59)(H,47,50)(H,51,56)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,57,58)(H4,45,46,48)/t30-,31-,32+,33-,34-/m0/s1
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140n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114080
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H57N13O7/c47-41(62)34-12-5-6-18-51-39(60)16-17-40(61)55-38(23-31-25-50-26-54-31)45(66)58-36(21-27-14-15-28-8-1-2-9-29(28)20-27)43(64)57-35(13-7-19-52-46(48)49)42(63)59-37(44(65)56-34)22-30-24-53-33-11-4-3-10-32(30)33/h1-4,8-11,14-15,20,24-26,34-38,53H,5-7,12-13,16-19,21-23H2,(H2,47,62)(H,50,54)(H,51,60)(H,55,61)(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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140n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50039113
PNG
(S-(N-Hydroxy-N-phenylcarbamoyl)glutathione)
Show SMILES [NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccccc1)C(=O)NCC([O-])=O)C([O-])=O
Show InChI InChI=1S/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1
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160n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against human erythrocyte glyoxalase I


J Med Chem 37: 2161-6 (1994)


BindingDB Entry DOI: 10.7270/Q2TT4RKK
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092825
PNG
(CHEMBL128935 | S-(N-phenyl-N-hydroxycarbamoyl)glut...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
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160n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092830
PNG
(CHEMBL129965 | S-(N-pentyl-N-hydroxycarbamoyl)glut...)
Show SMILES CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C16H28N4O8S/c1-2-3-4-7-20(28)16(27)29-9-11(14(24)18-8-13(22)23)19-12(21)6-5-10(17)15(25)26/h10-11,28H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/t10-,11-/m0/s1
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170n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092822
PNG
(CHEMBL128447 | S-(N-butyl-N-hydroxycarbamoyl)gluta...)
Show SMILES CCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C15H26N4O8S/c1-2-3-6-19(27)15(26)28-8-10(13(23)17-7-12(21)22)18-11(20)5-4-9(16)14(24)25/h9-10,27H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1
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180n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114081
PNG
(22-Benzyl-19-(3-guanidino-propyl)-16-(1H-indol-3-y...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C41H55N11O7/c42-36(55)29-14-6-7-19-45-34(53)17-18-35(54)52-21-9-16-33(52)40(59)51-31(22-25-10-2-1-3-11-25)38(57)49-30(15-8-20-46-41(43)44)37(56)50-32(39(58)48-29)23-26-24-47-28-13-5-4-12-27(26)28/h1-5,10-13,24,29-33,47H,6-9,14-23H2,(H2,42,55)(H,45,53)(H,48,58)(H,49,57)(H,50,56)(H,51,59)(H4,43,44,46)/t29-,30+,31-,32-,33?/m0/s1
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190n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114078
PNG
(8-(3-Guanidino-propyl)-2-(3H-imidazol-4-ylmethyl)-...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C47H59N13O7/c48-42(63)35-13-5-6-19-52-40(61)15-7-16-41(62)56-39(24-32-26-51-27-55-32)46(67)59-37(22-28-17-18-29-9-1-2-10-30(29)21-28)44(65)58-36(14-8-20-53-47(49)50)43(64)60-38(45(66)57-35)23-31-25-54-34-12-4-3-11-33(31)34/h1-4,9-12,17-18,21,25-27,35-39,54H,5-8,13-16,19-20,22-24H2,(H2,48,63)(H,51,55)(H,52,61)(H,56,62)(H,57,66)(H,58,65)(H,59,67)(H,60,64)(H4,49,50,53)/t35-,36+,37-,38-,39+/m1/s1
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220n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114085
PNG
((O)C-(C6H4)-C(O)-c[His-D-Phe-Arg-Trp-Lys]-NH2) (MK...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H55N13O7/c47-39(60)34-17-8-9-19-51-40(61)31-14-4-5-15-32(31)41(62)57-38(23-29-25-50-26-54-29)45(66)58-36(21-27-11-2-1-3-12-27)43(64)56-35(18-10-20-52-46(48)49)42(63)59-37(44(65)55-34)22-28-24-53-33-16-7-6-13-30(28)33/h1-7,11-16,24-26,34-38,53H,8-10,17-23H2,(H2,47,60)(H,50,54)(H,51,61)(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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280n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114083
PNG
(9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1
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370n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114081
PNG
(22-Benzyl-19-(3-guanidino-propyl)-16-(1H-indol-3-y...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C41H55N11O7/c42-36(55)29-14-6-7-19-45-34(53)17-18-35(54)52-21-9-16-33(52)40(59)51-31(22-25-10-2-1-3-11-25)38(57)49-30(15-8-20-46-41(43)44)37(56)50-32(39(58)48-29)23-26-24-47-28-13-5-4-12-27(26)28/h1-5,10-13,24,29-33,47H,6-9,14-23H2,(H2,42,55)(H,45,53)(H,48,58)(H,49,57)(H,50,56)(H,51,59)(H4,43,44,46)/t29-,30+,31-,32-,33?/m0/s1
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390n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114086
PNG
(CHEMBL433413 | MK-11 | N-[1-(1-{1-[1-(5-Amino-1-ca...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(O)=O)C(N)=O
Show InChI InChI=1S/C42H57N13O8/c43-17-7-6-13-30(37(44)59)52-40(62)33(20-26-22-49-29-12-5-4-11-28(26)29)55-38(60)31(14-8-18-48-42(45)46)53-39(61)32(19-25-9-2-1-3-10-25)54-41(63)34(21-27-23-47-24-50-27)51-35(56)15-16-36(57)58/h1-5,9-12,22-24,30-34,49H,6-8,13-21,43H2,(H2,44,59)(H,47,50)(H,51,56)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,57,58)(H4,45,46,48)/t30-,31-,32+,33-,34-/m0/s1
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630n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114087
PNG
(9-Benzyl-6-(3-guanidino-propyl)-12-(3H-imidazol-4-...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C42H55N13O7/c43-37(58)30-13-6-7-17-47-35(56)15-16-36(57)51-34(21-27-23-46-24-50-27)41(62)54-32(19-25-9-2-1-3-10-25)39(60)53-31(14-8-18-48-42(44)45)38(59)55-33(40(61)52-30)20-26-22-49-29-12-5-4-11-28(26)29/h1-5,9-12,22-24,30-34,49H,6-8,13-21H2,(H2,43,58)(H,46,50)(H,47,56)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,44,45,48)/t30-,31+,32-,33-,34+/m1/s1
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660n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114082
PNG
(5-Benzyl-8-(3-guanidino-propyl)-2-(3H-imidazol-4-y...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C43H57N13O7/c44-38(59)31-14-6-7-18-48-36(57)16-8-17-37(58)52-35(22-28-24-47-25-51-28)42(63)55-33(20-26-10-2-1-3-11-26)40(61)54-32(15-9-19-49-43(45)46)39(60)56-34(41(62)53-31)21-27-23-50-30-13-5-4-12-29(27)30/h1-5,10-13,23-25,31-35,50H,6-9,14-22H2,(H2,44,59)(H,47,51)(H,48,57)(H,52,58)(H,53,62)(H,54,61)(H,55,63)(H,56,60)(H4,45,46,49)/t31-,32+,33-,34-,35+/m1/s1
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670n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092829
PNG
(CHEMBL129597 | S-(N-propyl-N-hydroxycarbamoyl)glut...)
Show SMILES CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C14H24N4O8S/c1-2-5-18(26)14(25)27-7-9(12(22)16-6-11(20)21)17-10(19)4-3-8(15)13(23)24/h8-9,26H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t8-,9-/m0/s1
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800n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114086
PNG
(CHEMBL433413 | MK-11 | N-[1-(1-{1-[1-(5-Amino-1-ca...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(O)=O)C(N)=O
Show InChI InChI=1S/C42H57N13O8/c43-17-7-6-13-30(37(44)59)52-40(62)33(20-26-22-49-29-12-5-4-11-28(26)29)55-38(60)31(14-8-18-48-42(45)46)53-39(61)32(19-25-9-2-1-3-10-25)54-41(63)34(21-27-23-47-24-50-27)51-35(56)15-16-36(57)58/h1-5,9-12,22-24,30-34,49H,6-8,13-21,43H2,(H2,44,59)(H,47,50)(H,51,56)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,57,58)(H4,45,46,48)/t30-,31-,32+,33-,34-/m0/s1
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880n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114081
PNG
(22-Benzyl-19-(3-guanidino-propyl)-16-(1H-indol-3-y...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C41H55N11O7/c42-36(55)29-14-6-7-19-45-34(53)17-18-35(54)52-21-9-16-33(52)40(59)51-31(22-25-10-2-1-3-11-25)38(57)49-30(15-8-20-46-41(43)44)37(56)50-32(39(58)48-29)23-26-24-47-28-13-5-4-12-27(26)28/h1-5,10-13,24,29-33,47H,6-9,14-23H2,(H2,42,55)(H,45,53)(H,48,58)(H,49,57)(H,50,56)(H,51,59)(H4,43,44,46)/t29-,30+,31-,32-,33?/m0/s1
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990n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092832
PNG
(CHEMBL128867 | S-(N-ethyl-N-hydroxycarbamoyl)gluta...)
Show SMILES CCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C13H22N4O8S/c1-2-17(25)13(24)26-6-8(11(21)15-5-10(19)20)16-9(18)4-3-7(14)12(22)23/h7-8,25H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7-,8-/m0/s1
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1.18E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase II


(Homo sapiens (Human))
BDBM50039111
PNG
(S-(N-Hydroxy-N-(4-bromophenyl)carbamoyl)glutathion...)
Show SMILES [NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC([O-])=O)C([O-])=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1
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KEGG

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1.20E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition constants obtained from using the enediol analogs as competitive inhibitors for the inhibition of thehydrolysis of S-D-lactoylglutathione ...


J Med Chem 37: 2161-6 (1994)


BindingDB Entry DOI: 10.7270/Q2TT4RKK
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092826
PNG
((2S)-2-amino-5-{[(1R)-1-[({[(4-bromophenyl)(hydrox...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on yeast glyoxalase I (GlxI) was determined


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50039111
PNG
(S-(N-Hydroxy-N-(4-bromophenyl)carbamoyl)glutathion...)
Show SMILES [NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC([O-])=O)C([O-])=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against yeast glyoxalase I


J Med Chem 37: 2161-6 (1994)


BindingDB Entry DOI: 10.7270/Q2TT4RKK
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114088
PNG
(9-Benzyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES C[C@@H]1NC(=O)CCC(=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
Show InChI InChI=1S/C39H53N11O7/c1-23-35(54)49-30(20-24-10-3-2-4-11-24)37(56)48-29(15-9-19-44-39(41)42)36(55)50-31(21-25-22-45-27-13-6-5-12-26(25)27)38(57)47-28(34(40)53)14-7-8-18-43-32(51)16-17-33(52)46-23/h2-6,10-13,22-23,28-31,45H,7-9,14-21H2,1H3,(H2,40,53)(H,43,51)(H,46,52)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H4,41,42,44)/t23-,28+,29-,30+,31+/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50092823
PNG
(CHEMBL129435 | S-(N-methyl-N-hydroxycarbamoyl)glut...)
Show SMILES CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I


J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50039110
PNG
(S-(N-Methyl-N-hydroxycarbomyl)ethylglutathione)
Show SMILES CN(O)C(=O)SCC(C([NH3+])C([O-])=O)C([O-])=O
Show InChI InChI=1S/C7H12N2O6S/c1-9(15)7(14)16-2-3(5(10)11)4(8)6(12)13/h3-4,15H,2,8H2,1H3,(H,10,11)(H,12,13)/p-1
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1.70E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against human erythrocyte glyoxalase I


J Med Chem 37: 2161-6 (1994)


BindingDB Entry DOI: 10.7270/Q2TT4RKK
More data for this
Ligand-Target Pair
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