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Compile Data Set for Download or QSAR

Found 885 hits with Last Name = 'singh' and Initial = 'l'   
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
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191554
PNG
((S)-2-acetamido-N-((R)-1-((2S,4R)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32-,33+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191569
PNG
((S)-2-Acetamido-N-((R)-1-((2S,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31-,32-,33+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253660
PNG
(2-{3-(2-Amino-ethyl-guanidino)-4-[2-amino-3-(4-flu...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CC=NN=C(N)N)C1=O)C(=O)[C@H](N)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H35FN8O3/c1-35-27(40)26(18-20-6-9-21-4-2-3-5-22(21)16-20)39-15-14-38(25(29(39)42)12-13-36-37-30(33)34)28(41)24(32)17-19-7-10-23(31)11-8-19/h2-11,13,16,24-26H,12,14-15,17-18,32H2,1H3,(H,35,40)(H4,33,34,37)/t24-,25+,26+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253738
PNG
(CHEMBL449131 | N-((R)-3-(4-Fluorophenyl)-1-((S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
Show InChI InChI=1S/C36H38FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-18,21,30-32H,3,6,19-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
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4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253736
PNG
(CHEMBL506272 | N-((R)-3-(4-Fluorophenyl)-1-((S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCC(=O)N1
Show InChI InChI=1S/C35H40FN5O5/c1-3-6-29-35(46)41(30(33(44)37-2)21-23-9-12-24-7-4-5-8-25(24)19-23)18-17-40(29)34(45)28(20-22-10-13-26(36)14-11-22)39-32(43)27-15-16-31(42)38-27/h4-5,7-14,19,27-30H,3,6,15-18,20-21H2,1-2H3,(H,37,44)(H,38,42)(H,39,43)/t27?,28-,29+,30+/m1/s1
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4n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191575
PNG
((S)-2-acetamido-N-((R)-1-((2R,4R)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31-,32+,33-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253745
PNG
((S)-2-((S)-4-((R)-3-(4-Fluorophenyl)-2-(2-(methyla...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC
Show InChI InChI=1S/C33H40FN5O4/c1-4-7-28-33(43)39(29(31(41)36-3)20-23-10-13-24-8-5-6-9-25(24)18-23)17-16-38(28)32(42)27(37-30(40)21-35-2)19-22-11-14-26(34)15-12-22/h5-6,8-15,18,27-29,35H,4,7,16-17,19-21H2,1-3H3,(H,36,41)(H,37,40)/t27-,28+,29+/m1/s1
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5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253748
PNG
((2S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1
Show InChI InChI=1S/C36H44FN5O4/c1-3-8-31-36(46)42(32(34(44)38-2)23-25-12-15-26-9-4-5-10-27(26)21-25)20-19-41(31)35(45)30(22-24-13-16-28(37)17-14-24)40-33(43)29-11-6-7-18-39-29/h4-5,9-10,12-17,21,29-32,39H,3,6-8,11,18-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t29-,30-,31+,32+/m1/s1
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5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253749
PNG
(CHEMBL506762 | N-((1R)-1-[(4-Fluorophenyl)methyl]-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1
Show InChI InChI=1S/C36H44FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-14,21,27,30-32,39H,3,6,15-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253750
PNG
((3S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C40H44FN5O4/c1-3-8-35-40(50)46(36(38(48)42-2)23-27-13-16-28-9-4-5-10-29(28)21-27)20-19-45(35)39(49)34(22-26-14-17-32(41)18-15-26)44-37(47)33-24-30-11-6-7-12-31(30)25-43-33/h4-7,9-18,21,33-36,43H,3,8,19-20,22-25H2,1-2H3,(H,42,48)(H,44,47)/t33-,34+,35-,36-/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253739
PNG
(CHEMBL463047 | N-((R)-3-(4-Fluorophenyl)-1-((S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1
Show InChI InChI=1S/C36H38FN5O4/c1-3-7-31-36(46)42(32(34(44)38-2)22-25-11-14-26-8-4-5-9-27(26)20-25)19-18-41(31)35(45)30(21-24-12-15-29(37)16-13-24)40-33(43)28-10-6-17-39-23-28/h4-6,8-17,20,23,30-32H,3,7,18-19,21-22H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
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6n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253746
PNG
((2S)-N-Methyl-2-[(3S)-4-(N-methyl-L-alanyl-4-fluor...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC
Show InChI InChI=1S/C34H42FN5O4/c1-5-8-29-34(44)40(30(32(42)37-4)21-24-11-14-25-9-6-7-10-26(25)19-24)18-17-39(29)33(43)28(38-31(41)22(2)36-3)20-23-12-15-27(35)16-13-23/h6-7,9-16,19,22,28-30,36H,5,8,17-18,20-21H2,1-4H3,(H,37,42)(H,38,41)/t22-,28+,29-,30-/m0/s1
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6n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253733
PNG
(2-{4-[2-Acetylamino-3-(4-fluoro-phenyl)-propionyl]...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O
Show InChI InChI=1S/C32H37FN4O4/c1-4-7-28-32(41)37(29(30(39)34-3)20-23-10-13-24-8-5-6-9-25(24)18-23)17-16-36(28)31(40)27(35-21(2)38)19-22-11-14-26(33)15-12-22/h5-6,8-15,18,27-29H,4,7,16-17,19-20H2,1-3H3,(H,34,39)(H,35,38)/t27-,28+,29+/m1/s1
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8n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253741
PNG
((S)-2-((S)-4-((R)-2-Acetamido-3-amino propan-(4-fl...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N
Show InChI InChI=1S/C34H42FN5O4/c1-5-8-28-32(43)40(29(30(41)37-4)21-23-11-14-24-9-6-7-10-25(24)19-23)18-17-39(28)31(42)27(38-33(44)34(2,3)36)20-22-12-15-26(35)16-13-22/h6-7,9-16,19,27-29H,5,8,17-18,20-21,36H2,1-4H3,(H,37,41)(H,38,44)/t27-,28+,29+/m1/s1
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9n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182163
PNG
(4-[7-bromo-1-(2,5-difluoro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(F)ccc3F)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50191556
PNG
((S)-N-((R)-1-((2S,4R)-2-(3-guanidinopropyl)-4-(nap...)
Show SMILES NC(N)=NCCC[C@H]1C[C@H](CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C38H44N6O3/c39-38(40)41-18-8-15-32-22-33(47-25-27-16-17-28-11-4-5-12-29(28)19-27)24-44(32)37(46)35(20-26-9-2-1-3-10-26)43-36(45)34-21-30-13-6-7-14-31(30)23-42-34/h1-7,9-14,16-17,19,32-35,42H,8,15,18,20-25H2,(H,43,45)(H4,39,40,41)/t32-,33+,34-,35+/m0/s1
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10n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253743
PNG
(1-Amino-N-((R)-3-(4-fluorophenyl)-1-((S)-4-((S)-1-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCC1
Show InChI InChI=1S/C35H42FN5O4/c1-3-7-29-33(44)41(30(31(42)38-2)22-24-10-13-25-8-4-5-9-26(25)20-24)19-18-40(29)32(43)28(21-23-11-14-27(36)15-12-23)39-34(45)35(37)16-6-17-35/h4-5,8-15,20,28-30H,3,6-7,16-19,21-22,37H2,1-2H3,(H,38,42)(H,39,45)/t28-,29+,30+/m1/s1
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11n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189008
PNG
((S)-2-((S)-4-((R)-2-amino-3-(4-fluorophenyl)propan...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN([C@@H](CCN=C(N)N)C1=O)C(=O)[C@H](N)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H36FN7O3/c1-35-27(39)26(18-20-6-9-21-4-2-3-5-22(21)16-20)38-15-14-37(25(29(38)41)12-13-36-30(33)34)28(40)24(32)17-19-7-10-23(31)11-8-19/h2-11,16,24-26H,12-15,17-18,32H2,1H3,(H,35,39)(H4,33,34,36)/t24-,25+,26+/m1/s1
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11n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253747
PNG
((2S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C35H42FN5O4/c1-3-7-30-35(45)41(31(33(43)37-2)22-24-11-14-25-8-4-5-9-26(25)20-24)19-18-40(30)34(44)29(21-23-12-15-27(36)16-13-23)39-32(42)28-10-6-17-38-28/h4-5,8-9,11-16,20,28-31,38H,3,6-7,10,17-19,21-22H2,1-2H3,(H,37,43)(H,39,42)/t28-,29+,30-,31-/m0/s1
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12n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50189018
PNG
((S)-2-{(R)-2-[(S)-2-acetylamino-3-(3H-imidazol-4-y...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
Show InChI InChI=1S/C37H46N10O5/c1-23(48)44-32(20-28-21-41-22-43-28)36(52)47-31(18-24-9-4-3-5-10-24)35(51)45-29(13-8-16-42-37(38)39)34(50)46-30(33(49)40-2)19-25-14-15-26-11-6-7-12-27(26)17-25/h3-7,9-12,14-15,17,21-22,29-32H,8,13,16,18-20H2,1-2H3,(H,40,49)(H,41,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,42)/t29-,30-,31+,32-/m0/s1
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13n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191580
PNG
((2R,4R)-1-((R)-2-((S)-2-acetamido-3-(1H-imidazol-4...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C36H43N9O5/c1-23(46)43-30(17-28-19-39-22-42-28)33(47)44-31(16-24-7-3-2-4-8-24)35(49)45-20-29(18-32(45)34(48)40-13-14-41-36(37)38)50-21-25-11-12-26-9-5-6-10-27(26)15-25/h2-12,15,19,22,29-32H,13-14,16-18,20-21H2,1H3,(H,39,42)(H,40,48)(H,43,46)(H,44,47)(H4,37,38,41)/t29-,30+,31-,32-/m1/s1
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13n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253735
PNG
((2S)-2-((3S)-4-{4-Fluoro-N-[(methyloxy)acetyl]-D-p...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
Show InChI InChI=1S/C33H39FN4O5/c1-4-7-28-33(42)38(29(31(40)35-2)20-23-10-13-24-8-5-6-9-25(24)18-23)17-16-37(28)32(41)27(36-30(39)21-43-3)19-22-11-14-26(34)15-12-22/h5-6,8-15,18,27-29H,4,7,16-17,19-21H2,1-3H3,(H,35,40)(H,36,39)/t27-,28+,29+/m1/s1
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14n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253744
PNG
(1-Amino-N-((R)-3-(4-fluorophenyl)-1-((S)-4-((S)-1-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCCC1
Show InChI InChI=1S/C36H44FN5O4/c1-3-8-30-34(45)42(31(32(43)39-2)23-25-11-14-26-9-4-5-10-27(26)21-25)20-19-41(30)33(44)29(22-24-12-15-28(37)16-13-24)40-35(46)36(38)17-6-7-18-36/h4-5,9-16,21,29-31H,3,6-8,17-20,22-23,38H2,1-2H3,(H,39,43)(H,40,46)/t29-,30+,31+/m1/s1
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14n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233679
PNG
(CHEMBL399284 | N-[3'-(5-carbamimidoyl-2-methylsulf...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)CCCS(C)(=O)=O)C(N)=N
Show InChI InChI=1S/C24H27N3O5S4/c1-15-7-4-10-18(27-21(28)11-6-12-35(3,29)30)22(15)16-8-5-9-17(13-16)36(31,32)20-14-19(23(25)26)34-24(20)33-2/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H3,25,26)(H,27,28)
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14n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50191565
PNG
((S)-2-acetamido-N-((R)-1-((2R,4S)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32+,33-/m1/s1
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14n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191551
PNG
((2R,4R)-1-((R)-2-((S)-2-amino-3-(1H-imidazol-4-yl)...)
Show SMILES N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C34H41N9O4/c35-28(16-26-18-38-21-41-26)31(44)42-29(15-22-6-2-1-3-7-22)33(46)43-19-27(17-30(43)32(45)39-12-13-40-34(36)37)47-20-23-10-11-24-8-4-5-9-25(24)14-23/h1-11,14,18,21,27-30H,12-13,15-17,19-20,35H2,(H,38,41)(H,39,45)(H,42,44)(H4,36,37,40)/t27-,28+,29-,30-/m1/s1
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15n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50191554
PNG
((S)-2-acetamido-N-((R)-1-((2S,4R)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32-,33+/m0/s1
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17n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50253749
PNG
(CHEMBL506762 | N-((1R)-1-[(4-Fluorophenyl)methyl]-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1
Show InChI InChI=1S/C36H44FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-14,21,27,30-32,39H,3,6,15-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
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17n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50191553
PNG
((S)-2-acetamido-N1-((R)-1-((2S,4R)-2-(3-guanidinop...)
Show SMILES CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C35H45N7O5/c1-23(43)40-30(15-16-32(36)44)33(45)41-31(19-24-8-3-2-4-9-24)34(46)42-21-29(20-28(42)12-7-17-39-35(37)38)47-22-25-13-14-26-10-5-6-11-27(26)18-25/h2-6,8-11,13-14,18,28-31H,7,12,15-17,19-22H2,1H3,(H2,36,44)(H,40,43)(H,41,45)(H4,37,38,39)/t28-,29+,30-,31+/m0/s1
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18n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253734
PNG
(CHEMBL507876 | N-((1R)-1-[(4-Fluorophenyl)methyl]-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)C
Show InChI InChI=1S/C35H43FN4O4/c1-6-9-29-33(43)40(30(31(41)37-5)22-24-12-15-25-10-7-8-11-26(25)20-24)19-18-39(29)32(42)28(38-34(44)35(2,3)4)21-23-13-16-27(36)17-14-23/h7-8,10-17,20,28-30H,6,9,18-19,21-22H2,1-5H3,(H,37,41)(H,38,44)/t28-,29+,30+/m1/s1
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19n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191577
PNG
((S)-N-((R)-1-((2R,4R)-2-(3-guanidinopropyl)-4-(nap...)
Show SMILES NC(N)=NCCC[C@@H]1C[C@H](CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C38H44N6O3/c39-38(40)41-18-8-15-32-22-33(47-25-27-16-17-28-11-4-5-12-29(28)19-27)24-44(32)37(46)35(20-26-9-2-1-3-10-26)43-36(45)34-21-30-13-6-7-14-31(30)23-42-34/h1-7,9-14,16-17,19,32-35,42H,8,15,18,20-25H2,(H,43,45)(H4,39,40,41)/t32-,33-,34?,35-/m1/s1
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19n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233691
PNG
(4-(2'-amino-6'-methyl-biphenyl-3-sulfonyl)-5-methy...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1N)C(N)=N
Show InChI InChI=1S/C19H19N3O2S3/c1-11-5-3-8-14(20)17(11)12-6-4-7-13(9-12)27(23,24)16-10-15(18(21)22)26-19(16)25-2/h3-10H,20H2,1-2H3,(H3,21,22)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182160
PNG
(4-[7-bromo-1-(2,6-dichloro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3c(Cl)cccc3Cl)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrCl2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50191563
PNG
((S)-2-acetamido-N-((R)-1-((2S,4R)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C39H46N6O5/c1-26(46)43-35(21-28-14-17-33(47)18-15-28)37(48)44-36(22-27-8-3-2-4-9-27)38(49)45-24-34(23-32(45)12-7-19-42-39(40)41)50-25-29-13-16-30-10-5-6-11-31(30)20-29/h2-6,8-11,13-18,20,32,34-36,47H,7,12,19,21-25H2,1H3,(H,43,46)(H,44,48)(H4,40,41,42)/t32-,34+,35-,36+/m0/s1
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21n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233674
PNG
(6-{3-[3'-(5-carbamimidoyl-2-methylsulfanyl-thiophe...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)NCCCCCC(O)=O)C(N)=N
Show InChI InChI=1S/C26H30N4O5S3/c1-16-8-6-11-19(30-26(33)29-13-5-3-4-12-22(31)32)23(16)17-9-7-10-18(14-17)38(34,35)21-15-20(24(27)28)37-25(21)36-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,27,28)(H,31,32)(H2,29,30,33)
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22n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50191554
PNG
((S)-2-acetamido-N-((R)-1-((2S,4R)-2-(3-guanidinopr...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31+,32-,33+/m0/s1
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26n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253742
PNG
(1-Amino-N-((1R)-1-[(4-fluorophenyl)methyl]-2-{(2S)...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CC1
Show InChI InChI=1S/C34H40FN5O4/c1-3-6-28-32(43)40(29(30(41)37-2)21-23-9-12-24-7-4-5-8-25(24)19-23)18-17-39(28)31(42)27(38-33(44)34(36)15-16-34)20-22-10-13-26(35)14-11-22/h4-5,7-14,19,27-29H,3,6,15-18,20-21,36H2,1-2H3,(H,37,41)(H,38,44)/t27-,28+,29+/m1/s1
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26n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50189018
PNG
((S)-2-{(R)-2-[(S)-2-acetylamino-3-(3H-imidazol-4-y...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
Show InChI InChI=1S/C37H46N10O5/c1-23(48)44-32(20-28-21-41-22-43-28)36(52)47-31(18-24-9-4-3-5-10-24)35(51)45-29(13-8-16-42-37(38)39)34(50)46-30(33(49)40-2)19-25-14-15-26-11-6-7-12-27(26)17-25/h3-7,9-12,14-15,17,21-22,29-32H,8,13,16,18-20H2,1-2H3,(H,40,49)(H,41,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,42)/t29-,30-,31+,32-/m0/s1
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29n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182170
PNG
(4-[7-bromo-1-(2-fluoro-5-nitro-benzyl)-1H-benzoimi...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(ccc3F)[N+]([O-])=O)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrFN5O4S3/c1-32-20-17(7-16(33-20)19(23)24)34(30,31)12-5-13(21)18-15(6-12)25-9-26(18)8-10-4-11(27(28)29)2-3-14(10)22/h2-7,9H,8H2,1H3,(H3,23,24)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182171
PNG
(4-(1-benzyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3ccccc3)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H17BrN4O2S3/c1-28-20-17(9-16(29-20)19(22)23)30(26,27)13-7-14(21)18-15(8-13)24-11-25(18)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,22,23)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233686
PNG
(4-(2'-methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1ccccc1C)C(N)=N
Show InChI InChI=1S/C19H18N2O2S3/c1-12-6-3-4-9-15(12)13-7-5-8-14(10-13)26(22,23)17-11-16(18(20)21)25-19(17)24-2/h3-11H,1-2H3,(H3,20,21)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50191576
PNG
((S)-N-((R)-1-((2S,4R)-2-(3-guanidinopropyl)-4-(nap...)
Show SMILES NC(N)=NCCC[C@H]1C[C@H](CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C34H44N6O3/c35-34(36)38-18-8-13-28-21-29(43-23-25-15-16-26-11-4-5-12-27(26)19-25)22-40(28)33(42)31(20-24-9-2-1-3-10-24)39-32(41)30-14-6-7-17-37-30/h1-5,9-12,15-16,19,28-31,37H,6-8,13-14,17-18,20-23H2,(H,39,41)(H4,35,36,38)/t28-,29+,30-,31+/m0/s1
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31n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253740
PNG
(CHEMBL448337 | N-((R)-3-(4-Fluorophenyl)-1-((S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1
Show InChI InChI=1S/C36H38FN5O4/c1-3-8-31-36(46)42(32(34(44)38-2)23-25-12-15-26-9-4-5-10-27(26)21-25)20-19-41(31)35(45)30(22-24-13-16-28(37)17-14-24)40-33(43)29-11-6-7-18-39-29/h4-7,9-18,21,30-32H,3,8,19-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
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35n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191553
PNG
((S)-2-acetamido-N1-((R)-1-((2S,4R)-2-(3-guanidinop...)
Show SMILES CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](C[C@@H]1CCCN=C(N)N)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C35H45N7O5/c1-23(43)40-30(15-16-32(36)44)33(45)41-31(19-24-8-3-2-4-9-24)34(46)42-21-29(20-28(42)12-7-17-39-35(37)38)47-22-25-13-14-26-10-5-6-11-27(26)18-25/h2-6,8-11,13-14,18,28-31H,7,12,15-17,19-22H2,1H3,(H2,36,44)(H,40,43)(H,41,45)(H4,37,38,39)/t28-,29+,30-,31+/m0/s1
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35n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50034910
PNG
((S)-2-{(S)-2-[(S)-2-acetylamino-3-(3H-imidazol-4-y...)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C34H43N11O5/c1-20(46)42-29(16-23-18-38-19-41-23)33(50)45-28(14-21-8-3-2-4-9-21)32(49)43-26(12-7-13-39-34(36)37)31(48)44-27(30(35)47)15-22-17-40-25-11-6-5-10-24(22)25/h2-6,8-11,17-19,26-29,40H,7,12-16H2,1H3,(H2,35,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,36,37,39)/t26-,27-,28-,29-/m0/s1
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35n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50253737
PNG
(CHEMBL453300 | N-((R)-3-(4-Fluorophenyl)-1-((S)-4-...)
Show SMILES CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cscn1
Show InChI InChI=1S/C34H36FN5O4S/c1-3-6-29-34(44)40(30(32(42)36-2)19-23-9-12-24-7-4-5-8-25(24)17-23)16-15-39(29)33(43)27(18-22-10-13-26(35)14-11-22)38-31(41)28-20-45-21-37-28/h4-5,7-14,17,20-21,27,29-30H,3,6,15-16,18-19H2,1-2H3,(H,36,42)(H,38,41)/t27-,29+,30+/m1/s1
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36n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells


J Med Chem 51: 6055-66 (2008)


Article DOI: 10.1021/jm800525p
BindingDB Entry DOI: 10.7270/Q2DV1JQC
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182159
PNG
(4-[7-bromo-1-(2,6-difluoro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3c(F)cccc3F)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233692
PNG
(4-[3-(6-methyl-pyridin-2-yl)-benzenesulfonyl]-5-me...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1cccc(C)n1)C(N)=N
Show InChI InChI=1S/C18H17N3O2S3/c1-11-5-3-8-14(21-11)12-6-4-7-13(9-12)26(22,23)16-10-15(17(19)20)25-18(16)24-2/h3-10H,1-2H3,(H3,19,20)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233688
PNG
(4-(2'-chloro-biphenyl-3-sulfonyl)-5-methylsulfanyl...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1ccccc1Cl)C(N)=N
Show InChI InChI=1S/C18H15ClN2O2S3/c1-24-18-16(10-15(25-18)17(20)21)26(22,23)12-6-4-5-11(9-12)13-7-2-3-8-14(13)19/h2-10H,1H3,(H3,20,21)
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40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50191576
PNG
((S)-N-((R)-1-((2S,4R)-2-(3-guanidinopropyl)-4-(nap...)
Show SMILES NC(N)=NCCC[C@H]1C[C@H](CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)OCc1ccc2ccccc2c1
Show InChI InChI=1S/C34H44N6O3/c35-34(36)38-18-8-13-28-21-29(43-23-25-15-16-26-11-4-5-12-27(26)19-25)22-40(28)33(42)31(20-24-9-2-1-3-10-24)39-32(41)30-14-6-7-17-37-30/h1-5,9-12,15-16,19,28-31,37H,6-8,13-14,17-18,20-23H2,(H,39,41)(H4,35,36,38)/t28-,29+,30-,31+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
40n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells


J Med Chem 49: 4745-61 (2006)


Article DOI: 10.1021/jm060384p
BindingDB Entry DOI: 10.7270/Q29W0F4J
More data for this
Ligand-Target Pair
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