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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 453.5
BDBM50111167
Wt: 325.3
BDBM50111181

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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690n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocortin receptor (M1 and M4)


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocortin receptor (M1 and M4)


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocortin receptor (M3 and M4)


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50111181
PNG
((2R)-5-[(E)-[amino(azaniumyl)methylidene]amino]-2-...)
Show SMILES COc1ccc(CN[C@H](CCCNC([NH3+])=N)C(O)=O)cc1OC
Show InChI InChI=1S/C15H24N4O4/c1-22-12-6-5-10(8-13(12)23-2)9-19-11(14(20)21)4-3-7-18-15(16)17/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,20,21)(H4,16,17,18)/p+1/t11-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor


Bioorg Med Chem Lett 12: 1039-42 (2002)


Article DOI: 10.1016/s0960-894x(02)00089-6
BindingDB Entry DOI: 10.7270/Q2833SKD
More data for this
Ligand-Target Pair
Melanocortin receptor (M1 and M4)


(Homo sapiens (Human))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair
Melanocortin receptor (M1 and M4)


(Homo sapiens (Human))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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5.40E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair
Melanocortin receptor (M3 and M4)


(Homo sapiens (Human))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50111167
PNG
(2-Amino-5-guanidino-pentanoic acid naphthalen-1-yl...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
Show InChI InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay


Bioorg Med Chem Lett 12: 1035-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00088-4
BindingDB Entry DOI: 10.7270/Q2D799RR
More data for this
Ligand-Target Pair