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Compile Data Set for Download or QSAR

Found 945 hits with Last Name = 'petrov' and Initial = 'r'   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21121
PNG
((2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
Show InChI InChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
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0.360 -53.9n/an/a 0.770n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21121
PNG
((2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
Show InChI InChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
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0.380 -53.8n/an/a 0.880n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21119
PNG
((2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C37H46N6O6/c1-3-34(46)43(28-12-8-5-9-13-28)29-18-20-42(21-19-29)37(49)32(23-26-10-6-4-7-11-26)41-33(45)24-39-35(47)25(2)40-36(48)31(38)22-27-14-16-30(44)17-15-27/h4-17,25,29,31-32,44H,3,18-24,38H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)/t25-,31+,32+/m1/s1
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0.690 -52.3n/an/a 37n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21117
PNG
(3-{N'-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydrox...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C46H56N8O7/c1-32(49-45(60)39(47)29-35-17-19-38(55)20-18-35)44(59)48-31-42(57)50-40(30-34-13-7-3-8-14-34)46(61)52-51-41(56)21-22-43(58)54(36-15-9-4-10-16-36)37-24-27-53(28-25-37)26-23-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,61)/t32-,39+,40+/m1/s1
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1.10 -51.1n/an/a 11n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21116
PNG
(3-{N'-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydrox...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C40H52N8O7/c1-27(43-39(54)33(41)24-30-12-14-32(49)15-13-30)38(53)42-26-37(52)45-34(25-29-10-6-3-7-11-29)40(55)47-46-36(51)17-16-35(50)44-31-19-22-48(23-20-31)21-18-28-8-4-2-5-9-28/h2-15,27,31,33-34,49H,16-26,41H2,1H3,(H,42,53)(H,43,54)(H,44,50)(H,45,52)(H,46,51)(H,47,55)/t27-,33+,34+/m1/s1
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1.20 -50.9n/an/a 16n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21124
PNG
((2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C29H40N6O6/c1-17(2)13-23(26(31)38)35-29(41)24(15-19-7-5-4-6-8-19)34-25(37)16-32-27(39)18(3)33-28(40)22(30)14-20-9-11-21(36)12-10-20/h4-12,17-18,22-24,36H,13-16,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)(H,35,41)/t18-,22+,23+,24+/m1/s1
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2.40 -49.2n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
2.66n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 21: 5859-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.099
BindingDB Entry DOI: 10.7270/Q2K074P5
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21123
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N5O5/c1-14(27-23(33)18(24)11-16-7-9-17(29)10-8-16)22(32)26-13-20(30)28-19(21(25)31)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,30)/t14-,18+,19+/m1/s1
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2.80 -48.8n/an/a 13n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21122
PNG
((2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)CCC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C41H52N8O8/c1-3-37(53)49(30-12-8-5-9-13-30)31-20-22-48(23-21-31)38(54)19-18-35(51)46-47-41(57)34(25-28-10-6-4-7-11-28)45-36(52)26-43-39(55)27(2)44-40(56)33(42)24-29-14-16-32(50)17-15-29/h4-17,27,31,33-34,50H,3,18-26,42H2,1-2H3,(H,43,55)(H,44,56)(H,45,52)(H,46,51)(H,47,57)/t27-,33+,34+/m1/s1
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3.20 -48.5n/an/a 150n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21116
PNG
(3-{N'-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydrox...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C40H52N8O7/c1-27(43-39(54)33(41)24-30-12-14-32(49)15-13-30)38(53)42-26-37(52)45-34(25-29-10-6-3-7-11-29)40(55)47-46-36(51)17-16-35(50)44-31-19-22-48(23-20-31)21-18-28-8-4-2-5-9-28/h2-15,27,31,33-34,49H,16-26,41H2,1H3,(H,42,53)(H,43,54)(H,44,50)(H,45,52)(H,46,51)(H,47,55)/t27-,33+,34+/m1/s1
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3.70 -48.1n/an/a 29n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21122
PNG
((2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)CCC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C41H52N8O8/c1-3-37(53)49(30-12-8-5-9-13-30)31-20-22-48(23-21-31)38(54)19-18-35(51)46-47-41(57)34(25-28-10-6-4-7-11-28)45-36(52)26-43-39(55)27(2)44-40(56)33(42)24-29-14-16-32(50)17-15-29/h4-17,27,31,33-34,50H,3,18-26,42H2,1-2H3,(H,43,55)(H,44,56)(H,45,52)(H,46,51)(H,47,57)/t27-,33+,34+/m1/s1
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5.70 -47.1n/an/a 24n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21117
PNG
(3-{N'-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydrox...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C46H56N8O7/c1-32(49-45(60)39(47)29-35-17-19-38(55)20-18-35)44(59)48-31-42(57)50-40(30-34-13-7-3-8-14-34)46(61)52-51-41(56)21-22-43(58)54(36-15-9-4-10-16-36)37-24-27-53(28-25-37)26-23-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,61)/t32-,39+,40+/m1/s1
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6.10 -46.9n/an/a 110n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21124
PNG
((2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C29H40N6O6/c1-17(2)13-23(26(31)38)35-29(41)24(15-19-7-5-4-6-8-19)34-25(37)16-32-27(39)18(3)33-28(40)22(30)14-20-9-11-21(36)12-10-20/h4-12,17-18,22-24,36H,13-16,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)(H,35,41)/t18-,22+,23+,24+/m1/s1
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7.70 -46.3n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21115
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C36H46N6O5/c1-25(39-35(46)31(37)22-28-12-14-30(43)15-13-28)34(45)38-24-33(44)41-32(23-27-10-6-3-7-11-27)36(47)40-29-17-20-42(21-18-29)19-16-26-8-4-2-5-9-26/h2-15,25,29,31-32,43H,16-24,37H2,1H3,(H,38,45)(H,39,46)(H,40,47)(H,41,44)/t25-,31+,32+/m1/s1
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14 -44.8n/an/a 125n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21115
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C36H46N6O5/c1-25(39-35(46)31(37)22-28-12-14-30(43)15-13-28)34(45)38-24-33(44)41-32(23-27-10-6-3-7-11-27)36(47)40-29-17-20-42(21-18-29)19-16-26-8-4-2-5-9-26/h2-15,25,29,31-32,43H,16-24,37H2,1H3,(H,38,45)(H,39,46)(H,40,47)(H,41,44)/t25-,31+,32+/m1/s1
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14 -44.8n/an/a 510n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21119
PNG
((2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C37H46N6O6/c1-3-34(46)43(28-12-8-5-9-13-28)29-18-20-42(21-19-29)37(49)32(23-26-10-6-4-7-11-26)41-33(45)24-39-35(47)25(2)40-36(48)31(38)22-27-14-16-30(44)17-15-27/h4-17,25,29,31-32,44H,3,18-24,38H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)/t25-,31+,32+/m1/s1
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23 -43.6n/an/a 41n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21120
PNG
((2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cc(C)c(O)c(C)c1)c1ccccc1
Show InChI InChI=1S/C30H41N5O5/c1-5-26(36)35(23-9-7-6-8-10-23)24-11-13-34(14-12-24)27(37)18-32-29(39)21(4)33-30(40)25(31)17-22-15-19(2)28(38)20(3)16-22/h6-10,15-16,21,24-25,38H,5,11-14,17-18,31H2,1-4H3,(H,32,39)(H,33,40)/t21-,25+/m1/s1
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40 -42.2n/an/a 82n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21120
PNG
((2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cc(C)c(O)c(C)c1)c1ccccc1
Show InChI InChI=1S/C30H41N5O5/c1-5-26(36)35(23-9-7-6-8-10-23)24-11-13-34(14-12-24)27(37)18-32-29(39)21(4)33-30(40)25(31)17-22-15-19(2)28(38)20(3)16-22/h6-10,15-16,21,24-25,38H,5,11-14,17-18,31H2,1-4H3,(H,32,39)(H,33,40)/t21-,25+/m1/s1
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180 -38.5n/an/a 170n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21123
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N5O5/c1-14(27-23(33)18(24)11-16-7-9-17(29)10-8-16)22(32)26-13-20(30)28-19(21(25)31)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,30)/t14-,18+,19+/m1/s1
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300 -37.2n/an/a 190n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50354474
PNG
(CHEMBL1836868)
Show SMILES CCCCCN1C(=O)C(=NNC(=O)CN(C)c2ccc([N+]([O-])=O)c3nonc23)c2ccc(OC)cc12 |w:9.9|
Show InChI InChI=1S/C23H25N7O6/c1-4-5-6-11-29-18-12-14(35-3)7-8-15(18)20(23(29)32)25-24-19(31)13-28(2)16-9-10-17(30(33)34)22-21(16)26-36-27-22/h7-10,12H,4-6,11,13H2,1-3H3,(H,24,31)
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387n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in CHO-K1 cells


Bioorg Med Chem Lett 21: 5859-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.099
BindingDB Entry DOI: 10.7270/Q2K074P5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217731
PNG
(CHEMBL396111 | N-(2-chloro-4,5-dimethoxybenzyl)-4-...)
Show SMILES COc1cc(Cl)c(CN(C2CCC(CC3CCC(N)CC3)CC2)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)cc1OC |(7.75,-.95,;7.77,-2.49,;9.12,-3.24,;9.14,-4.78,;10.49,-5.53,;10.51,-7.07,;11.8,-4.74,;13.15,-5.49,;14.47,-4.69,;14.45,-3.14,;15.79,-2.35,;15.77,-.8,;14.41,-.03,;14.4,1.51,;15.72,2.29,;17.06,1.52,;18.39,2.3,;18.37,3.85,;19.7,4.62,;17.03,4.6,;15.7,3.82,;13.08,-.83,;13.09,-2.39,;15.83,-5.45,;15.85,-7.01,;17.16,-4.66,;18.49,-5.39,;19.83,-4.62,;21.15,-5.38,;22.57,-4.71,;23.33,-3.37,;24.87,-3.36,;25.64,-4.69,;27.18,-4.68,;27.94,-3.34,;29.48,-3.32,;27.15,-2,;25.62,-2.02,;23.62,-5.84,;22.87,-7.18,;23.36,-8.63,;22.36,-9.79,;20.84,-9.49,;20.35,-8.04,;21.36,-6.88,;11.78,-3.2,;10.44,-2.45,;10.42,-.91,;11.74,-.12,)|
Show InChI InChI=1S/C41H52ClN3O4/c1-48-39-24-30(36(42)25-40(39)49-2)26-45(32-18-12-28(13-19-32)22-27-10-16-31(43)17-11-27)41(47)9-5-7-35-34-6-3-4-8-37(34)44-38(35)23-29-14-20-33(46)21-15-29/h3-4,6,8,14-15,20-21,24-25,27-28,31-32,44,46H,5,7,9-13,16-19,22-23,26,43H2,1-2H3
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630n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217709
PNG
((E)-N-(5-aminopentyl)-N-(2-chloro-3-phenylallyl)-4...)
Show SMILES NCCCCCN(C\C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C26H32ClN3O/c27-23(18-21-10-3-1-4-11-21)20-30(17-8-2-7-16-28)26(31)15-9-12-22-19-29-25-14-6-5-13-24(22)25/h1,3-6,10-11,13-14,18-19,29H,2,7-9,12,15-17,20,28H2/b23-18+
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770n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217783
PNG
((E)-N-(3-aminopropyl)-N-(2-methyl-3-phenylallyl)-1...)
Show SMILES C\C(CN(CCCN)C(=O)c1c[nH]c2ccccc12)=C/c1ccccc1
Show InChI InChI=1S/C22H25N3O/c1-17(14-18-8-3-2-4-9-18)16-25(13-7-12-23)22(26)20-15-24-21-11-6-5-10-19(20)21/h2-6,8-11,14-15,24H,7,12-13,16,23H2,1H3/b17-14+
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850n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50217783
PNG
((E)-N-(3-aminopropyl)-N-(2-methyl-3-phenylallyl)-1...)
Show SMILES C\C(CN(CCCN)C(=O)c1c[nH]c2ccccc12)=C/c1ccccc1
Show InChI InChI=1S/C22H25N3O/c1-17(14-18-8-3-2-4-9-18)16-25(13-7-12-23)22(26)20-15-24-21-11-6-5-10-19(20)21/h2-6,8-11,14-15,24H,7,12-13,16,23H2,1H3/b17-14+
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930n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217735
PNG
(CHEMBL236002 | N-(2-bromo-4,5-dimethoxycinnamyl)-4...)
Show SMILES COc1cc(Br)c(\C=C\CN(C2CCC(CC3CCC(N)CC3)CC2)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)cc1OC |(15.88,-19.42,;15.9,-20.96,;17.24,-21.71,;17.27,-23.26,;18.62,-24,;18.64,-25.54,;19.93,-23.21,;21.27,-23.96,;22.6,-23.18,;23.94,-23.93,;25.26,-23.14,;25.23,-21.58,;26.58,-20.79,;26.56,-19.24,;25.2,-18.48,;25.18,-16.94,;26.51,-16.15,;27.85,-16.92,;29.17,-16.14,;29.16,-14.6,;30.49,-13.82,;27.82,-13.84,;26.49,-14.62,;23.87,-19.27,;23.87,-20.83,;26.61,-23.9,;26.64,-25.45,;27.94,-23.1,;29.28,-23.83,;30.62,-23.06,;31.94,-23.82,;33.35,-23.15,;34.12,-21.81,;35.66,-21.8,;36.43,-23.13,;37.97,-23.12,;38.73,-21.78,;40.27,-21.76,;37.94,-20.45,;36.41,-20.46,;34.41,-24.28,;33.66,-25.62,;34.15,-27.07,;33.15,-28.23,;31.63,-27.93,;31.14,-26.48,;32.15,-25.32,;19.91,-21.67,;18.57,-20.92,;18.55,-19.38,;19.87,-18.59,)|
Show InChI InChI=1S/C43H54BrN3O4/c1-50-41-27-32(38(44)28-42(41)51-2)7-6-24-47(34-20-14-30(15-21-34)25-29-12-18-33(45)19-13-29)43(49)11-5-9-37-36-8-3-4-10-39(36)46-40(37)26-31-16-22-35(48)23-17-31/h3-4,6-8,10,16-17,22-23,27-30,33-34,46,48H,5,9,11-15,18-21,24-26,45H2,1-2H3/b7-6+
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940n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217634
PNG
((Z)-N-(4-((4-aminocyclohexyl)methyl)cyclohexyl)-N-...)
Show SMILES NC1CCC(CC2CCC(CC2)N(C\C(Cl)=C\c2ccccc2)C(=O)COc2ccc3ccccc3c2)CC1 |(15.37,-1.47,;14.05,-2.25,;14.06,-3.78,;12.74,-4.56,;11.4,-3.8,;10.08,-4.58,;10.1,-6.12,;11.45,-6.88,;11.47,-8.42,;10.13,-9.21,;8.78,-8.46,;8.77,-6.91,;10.16,-10.76,;8.83,-11.56,;7.47,-10.8,;7.45,-9.25,;6.14,-11.6,;4.79,-10.84,;4.77,-9.29,;3.42,-8.54,;2.09,-9.33,;2.11,-10.89,;3.47,-11.64,;11.51,-11.52,;11.54,-13.07,;12.84,-10.72,;14.17,-11.46,;15.5,-10.69,;16.82,-11.46,;18.16,-10.7,;18.15,-9.16,;19.48,-8.39,;19.48,-6.85,;18.14,-6.08,;16.81,-6.86,;16.82,-8.39,;15.49,-9.16,;11.39,-2.27,;12.71,-1.5,)|
Show InChI InChI=1S/C34H41ClN2O2/c35-30(21-25-6-2-1-3-7-25)23-37(32-17-12-27(13-18-32)20-26-10-15-31(36)16-11-26)34(38)24-39-33-19-14-28-8-4-5-9-29(28)22-33/h1-9,14,19,21-22,26-27,31-32H,10-13,15-18,20,23-24,36H2/b30-21-
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960n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217674
PNG
((Z)-N-(4-((4-aminocyclohexyl)methyl)cyclohexyl)-N-...)
Show SMILES NC1CCC(CC2CCC(CC2)N(C\C(Cl)=C\c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(20.39,5.04,;19.05,4.28,;19.03,2.74,;17.7,1.99,;16.37,2.77,;15.03,2.01,;15.03,.47,;16.37,-.32,;16.37,-1.87,;15.02,-2.64,;13.67,-1.87,;13.68,-.31,;15.02,-4.19,;13.69,-4.96,;12.35,-4.19,;12.35,-2.65,;11.02,-4.96,;9.69,-4.19,;9.69,-2.66,;8.36,-1.89,;7.03,-2.66,;7.03,-4.2,;8.36,-4.97,;16.36,-4.97,;16.36,-6.53,;17.7,-4.19,;19.04,-4.96,;20.37,-4.19,;21.71,-4.96,;22.29,-3.53,;23.82,-3.63,;24.2,-5.13,;25.54,-5.86,;25.59,-7.39,;24.29,-8.2,;22.93,-7.47,;22.89,-5.94,;16.37,4.3,;17.72,5.06,)|
Show InChI InChI=1S/C34H44ClN3O/c35-29(22-25-7-2-1-3-8-25)24-38(31-19-15-27(16-20-31)21-26-13-17-30(36)18-14-26)34(39)12-6-9-28-23-37-33-11-5-4-10-32(28)33/h1-5,7-8,10-11,22-23,26-27,30-31,37H,6,9,12-21,24,36H2/b29-22-
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960n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217744
PNG
(CHEMBL394394 | N-(2-fluorobenzyl)-4-(2-(4-hydroxyb...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2ccccc2F)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)CC1 |(17.94,-27.12,;16.6,-27.88,;16.58,-29.43,;15.25,-30.18,;13.92,-29.4,;12.58,-30.16,;12.58,-31.7,;13.92,-32.49,;13.92,-34.03,;12.57,-34.81,;11.22,-34.04,;11.23,-32.48,;12.57,-36.36,;11.24,-37.13,;9.9,-36.36,;9.91,-34.82,;8.58,-34.05,;7.24,-34.82,;7.25,-36.37,;8.58,-37.13,;8.58,-38.67,;13.91,-37.14,;13.91,-38.7,;15.25,-36.36,;16.59,-37.13,;17.92,-36.36,;19.26,-37.12,;19.84,-35.7,;19.02,-34.39,;19.75,-33.03,;21.29,-32.99,;22.01,-31.63,;21.19,-30.32,;21.91,-28.96,;19.65,-30.38,;18.93,-31.74,;21.37,-35.8,;21.75,-37.3,;23.09,-38.02,;23.14,-39.55,;21.84,-40.37,;20.48,-39.64,;20.44,-38.11,;13.92,-27.87,;15.27,-27.11,)|
Show InChI InChI=1S/C39H48FN3O2/c40-36-9-3-1-6-30(36)26-43(32-20-14-28(15-21-32)24-27-12-18-31(41)19-13-27)39(45)11-5-8-35-34-7-2-4-10-37(34)42-38(35)25-29-16-22-33(44)23-17-29/h1-4,6-7,9-10,16-17,22-23,27-28,31-32,42,44H,5,8,11-15,18-21,24-26,41H2
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1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217656
PNG
((Z)-N-(3-aminopropyl)-N-(2-chloro-3-phenylallyl)-2...)
Show SMILES NCCCN(C\C(Cl)=C\c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H22ClN3O2/c23-17(13-16-7-2-1-3-8-16)15-26(12-6-11-24)22(28)21(27)19-14-25-20-10-5-4-9-18(19)20/h1-5,7-10,13-14,25H,6,11-12,15,24H2/b17-13-
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1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217678
PNG
(CHEMBL235582 | N-(4-((4-aminocyclohexyl)methyl)cyc...)
Show SMILES NC1CCC(CC2CCC(CC2)N(CC(Br)=C)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(20.22,4.36,;18.9,3.59,;18.91,2.05,;17.59,1.27,;16.25,2.03,;14.92,1.25,;14.94,-.29,;16.29,-1.05,;16.31,-2.61,;14.97,-3.39,;13.61,-2.65,;13.61,-1.08,;15,-4.95,;13.64,-5.91,;12.13,-5.21,;12.12,-3.54,;10.77,-6.18,;16.35,-5.71,;16.38,-7.26,;17.68,-4.91,;19.02,-5.65,;20.36,-4.88,;21.68,-5.64,;23.09,-4.97,;24.14,-6.09,;23.39,-7.44,;23.88,-8.88,;22.88,-10.04,;21.37,-9.74,;20.88,-8.29,;21.89,-7.13,;16.23,3.56,;17.56,4.34,)|
Show InChI InChI=1S/C28H40BrN3O/c1-20(29)19-32(25-15-11-22(12-16-25)17-21-9-13-24(30)14-10-21)28(33)8-4-5-23-18-31-27-7-3-2-6-26(23)27/h2-3,6-7,18,21-22,24-25,31H,1,4-5,8-17,19,30H2
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1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217748
PNG
(CHEMBL413982 | N-(2-chloro-6-fluorobenzyl)-4-(2-(4...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2c(F)cccc2Cl)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)CC1 |(-.47,-12.98,;-1.8,-13.76,;-1.79,-15.3,;-3.11,-16.08,;-4.46,-15.31,;-5.78,-16.1,;-5.76,-17.64,;-4.41,-18.4,;-4.39,-19.95,;-5.73,-20.74,;-7.09,-19.99,;-7.1,-18.43,;-5.7,-22.3,;-7.44,-23.11,;-7.47,-25.29,;-8.81,-26.05,;-10.14,-25.28,;-8.81,-27.59,;-7.47,-28.37,;-6.14,-27.59,;-6.14,-26.05,;-5.25,-24.71,;-4.35,-23.06,;-4.32,-24.62,;-3.02,-22.26,;-1.68,-23,;-.34,-22.23,;.98,-22.99,;2.39,-22.32,;3.15,-20.98,;4.69,-20.96,;5.47,-22.29,;7.01,-22.28,;7.77,-20.94,;9.31,-20.93,;6.98,-19.61,;5.44,-19.63,;3.44,-23.44,;2.7,-24.79,;3.19,-26.23,;2.18,-27.39,;.67,-27.09,;.18,-25.64,;1.19,-24.49,;-4.47,-13.78,;-3.14,-13,)|
Show InChI InChI=1S/C39H47ClFN3O2/c40-35-7-4-8-36(41)34(35)25-44(30-19-13-27(14-20-30)23-26-11-17-29(42)18-12-26)39(46)10-3-6-33-32-5-1-2-9-37(32)43-38(33)24-28-15-21-31(45)22-16-28/h1-2,4-5,7-9,15-16,21-22,26-27,29-30,43,45H,3,6,10-14,17-20,23-25,42H2
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1.10E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217787
PNG
(CHEMBL236649 | N-(8-aminooctyl)-N-cinnamyl-3-(1H-i...)
Show SMILES NCCCCCCCCN(C\C=C\c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C28H37N3O/c29-20-10-3-1-2-4-11-21-31(22-12-15-24-13-6-5-7-14-24)28(32)19-18-25-23-30-27-17-9-8-16-26(25)27/h5-9,12-17,23,30H,1-4,10-11,18-22,29H2/b15-12+
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1.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217638
PNG
(CHEMBL391944 | N-{4-[(4-aminocyclohexyl)methyl]cyc...)
Show SMILES Cc1ccccc1CN(C1CCC(CC2CCC(N)CC2)CC1)C(=O)CCCc1c[nH]c2ccccc12 |(31.04,-6.55,;31.01,-5.01,;29.67,-4.27,;29.64,-2.72,;30.97,-1.93,;32.32,-2.69,;32.33,-4.23,;33.68,-4.98,;35,-4.19,;34.97,-2.63,;36.31,-1.84,;36.29,-.29,;34.94,.47,;34.92,2.01,;36.24,2.8,;37.58,2.03,;38.91,2.81,;38.9,4.35,;40.22,5.13,;37.56,5.11,;36.23,4.33,;33.6,-.32,;33.61,-1.88,;36.35,-4.95,;36.38,-6.5,;37.68,-4.15,;39.02,-4.89,;40.35,-4.12,;41.68,-4.88,;43.09,-4.21,;44.14,-5.33,;43.39,-6.68,;43.88,-8.12,;42.88,-9.28,;41.37,-8.98,;40.88,-7.53,;41.89,-6.37,)|
Show InChI InChI=1S/C33H45N3O/c1-24-7-2-3-8-28(24)23-36(30-19-15-26(16-20-30)21-25-13-17-29(34)18-14-25)33(37)12-6-9-27-22-35-32-11-5-4-10-31(27)32/h2-5,7-8,10-11,22,25-26,29-30,35H,6,9,12-21,23,34H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50217735
PNG
(CHEMBL236002 | N-(2-bromo-4,5-dimethoxycinnamyl)-4...)
Show SMILES COc1cc(Br)c(\C=C\CN(C2CCC(CC3CCC(N)CC3)CC2)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)cc1OC |(15.88,-19.42,;15.9,-20.96,;17.24,-21.71,;17.27,-23.26,;18.62,-24,;18.64,-25.54,;19.93,-23.21,;21.27,-23.96,;22.6,-23.18,;23.94,-23.93,;25.26,-23.14,;25.23,-21.58,;26.58,-20.79,;26.56,-19.24,;25.2,-18.48,;25.18,-16.94,;26.51,-16.15,;27.85,-16.92,;29.17,-16.14,;29.16,-14.6,;30.49,-13.82,;27.82,-13.84,;26.49,-14.62,;23.87,-19.27,;23.87,-20.83,;26.61,-23.9,;26.64,-25.45,;27.94,-23.1,;29.28,-23.83,;30.62,-23.06,;31.94,-23.82,;33.35,-23.15,;34.12,-21.81,;35.66,-21.8,;36.43,-23.13,;37.97,-23.12,;38.73,-21.78,;40.27,-21.76,;37.94,-20.45,;36.41,-20.46,;34.41,-24.28,;33.66,-25.62,;34.15,-27.07,;33.15,-28.23,;31.63,-27.93,;31.14,-26.48,;32.15,-25.32,;19.91,-21.67,;18.57,-20.92,;18.55,-19.38,;19.87,-18.59,)|
Show InChI InChI=1S/C43H54BrN3O4/c1-50-41-27-32(38(44)28-42(41)51-2)7-6-24-47(34-20-14-30(15-21-34)25-29-12-18-33(45)19-13-29)43(49)11-5-9-37-36-8-3-4-10-39(36)46-40(37)26-31-16-22-35(48)23-17-31/h3-4,6-8,10,16-17,22-23,27-30,33-34,46,48H,5,9,11-15,18-21,24-26,45H2,1-2H3/b7-6+
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1.30E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217647
PNG
(CHEMBL238154 | N-(4-((4-amino-3-methylcyclohexyl)m...)
Show SMILES CC1CC(CC2CCC(C(C)C2)N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CCC1N |w:8.12,5.4,3.3,9.9,36.41,1.0|
Show InChI InChI=1S/C34H47N3O/c1-24-19-27(15-17-31(24)35)21-28-16-18-33(25(2)20-28)37(23-26-9-4-3-5-10-26)34(38)14-8-11-29-22-36-32-13-7-6-12-30(29)32/h3-7,9-10,12-13,22,24-25,27-28,31,33,36H,8,11,14-21,23,35H2,1-2H3
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1.30E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217659
PNG
(CHEMBL237504 | N-{4-[(4-aminocyclohexyl)methyl]cyc...)
Show SMILES Cc1ccc(CN(C2CCC(CC3CCC(N)CC3)CC2)C(=O)CCCc2c[nH]c3ccccc23)cc1 |(11.51,-19.5,;12.85,-20.25,;14.18,-19.46,;15.53,-20.21,;15.54,-21.75,;16.89,-22.5,;18.21,-21.71,;18.18,-20.16,;19.52,-19.37,;19.5,-17.81,;18.15,-17.05,;18.13,-15.51,;19.45,-14.73,;20.79,-15.49,;22.12,-14.71,;22.11,-13.17,;23.43,-12.39,;20.77,-12.42,;19.44,-13.2,;16.81,-17.84,;16.82,-19.41,;19.56,-22.47,;19.59,-24.03,;20.89,-21.68,;22.23,-22.41,;23.56,-21.64,;24.92,-22.37,;26.32,-21.73,;27.36,-22.86,;26.6,-24.2,;27.09,-25.65,;26.09,-26.8,;24.58,-26.5,;24.09,-25.05,;25.09,-23.9,;14.22,-22.54,;12.88,-21.79,)|
Show InChI InChI=1S/C33H45N3O/c1-24-9-11-27(12-10-24)23-36(30-19-15-26(16-20-30)21-25-13-17-29(34)18-14-25)33(37)8-4-5-28-22-35-32-7-3-2-6-31(28)32/h2-3,6-7,9-12,22,25-26,29-30,35H,4-5,8,13-21,23,34H2,1H3
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1.30E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217711
PNG
(CHEMBL237291 | N-{4-[(4-aminocyclohexyl)methyl]cyc...)
Show SMILES Cc1cccc(CN(C2CCC(CC3CCC(N)CC3)CC2)C(=O)CCCc2c[nH]c3ccccc23)c1 |(-10.54,-4.79,;-9.23,-4,;-9.25,-2.45,;-7.93,-1.66,;-6.58,-2.42,;-6.56,-3.96,;-5.22,-4.71,;-3.9,-3.92,;-3.92,-2.36,;-2.58,-1.57,;-2.6,-.02,;-3.96,.74,;-3.97,2.28,;-2.65,3.07,;-1.31,2.3,;.02,3.08,;0,4.62,;1.33,5.41,;-1.34,5.38,;-2.67,4.6,;-5.29,-.05,;-5.29,-1.61,;-2.54,-4.68,;-2.52,-6.23,;-1.21,-3.88,;.12,-4.61,;1.46,-3.84,;2.81,-4.57,;4.21,-3.93,;5.25,-5.06,;4.5,-6.41,;4.99,-7.85,;3.99,-9.01,;2.47,-8.71,;1.98,-7.26,;2.99,-6.1,;-7.88,-4.74,)|
Show InChI InChI=1S/C33H45N3O/c1-24-6-4-7-27(20-24)23-36(30-18-14-26(15-19-30)21-25-12-16-29(34)17-13-25)33(37)11-5-8-28-22-35-32-10-3-2-9-31(28)32/h2-4,6-7,9-10,20,22,25-26,29-30,35H,5,8,11-19,21,23,34H2,1H3
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1.30E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217650
PNG
(CHEMBL237919 | N-(4-((4-aminocyclohexyl)methyl)cyc...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(34.29,-13.78,;32.97,-14.56,;32.98,-16.09,;31.66,-16.87,;30.32,-16.11,;29,-16.89,;29.02,-18.43,;30.37,-19.19,;30.39,-20.73,;29.05,-21.52,;27.7,-20.77,;27.69,-19.21,;29.08,-23.07,;27.64,-23.9,;26.22,-23.07,;26.22,-21.41,;24.79,-20.58,;23.36,-21.4,;23.36,-23.07,;24.79,-23.89,;30.43,-23.83,;30.46,-25.38,;31.75,-23.03,;33.09,-23.77,;34.42,-23,;35.74,-23.76,;37.15,-23.09,;38.2,-24.21,;37.45,-25.55,;37.94,-26.99,;36.94,-28.15,;35.43,-27.85,;34.94,-26.4,;35.95,-25.25,;30.31,-14.58,;31.63,-13.81,)|
Show InChI InChI=1S/C32H43N3O/c33-28-17-13-24(14-18-28)21-25-15-19-29(20-16-25)35(23-26-7-2-1-3-8-26)32(36)12-6-9-27-22-34-31-11-5-4-10-30(27)31/h1-5,7-8,10-11,22,24-25,28-29,34H,6,9,12-21,23,33H2
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1.40E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217705
PNG
(CHEMBL237689 | N-(4-cyanobenzyl)-4-(2-(4-hydroxybe...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2ccc(cc2)C#N)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)CC1 |(42.09,-14.04,;40.77,-14.81,;40.78,-16.35,;39.45,-17.14,;38.11,-16.37,;36.79,-17.15,;36.81,-18.69,;38.16,-19.46,;38.18,-21.01,;36.84,-21.8,;35.48,-21.05,;35.47,-19.49,;36.87,-23.35,;35.55,-24.14,;34.2,-23.4,;34.27,-21.86,;32.97,-21.04,;31.6,-21.75,;31.55,-23.3,;32.85,-24.11,;30.3,-20.93,;29,-20.11,;38.22,-24.11,;38.25,-25.67,;39.55,-23.32,;40.89,-24.05,;42.22,-23.28,;43.54,-24.04,;44.96,-23.37,;45.72,-22.03,;47.26,-22.02,;48.04,-23.35,;49.57,-23.34,;50.34,-22,;51.88,-21.98,;49.55,-20.66,;48.01,-20.68,;46.01,-24.5,;45.26,-25.84,;45.75,-27.29,;44.75,-28.45,;43.23,-28.14,;42.75,-26.69,;43.76,-25.54,;38.1,-14.84,;39.42,-14.06,)|
Show InChI InChI=1S/C40H48N4O2/c41-26-31-8-10-32(11-9-31)27-44(34-20-14-29(15-21-34)24-28-12-18-33(42)19-13-28)40(46)7-3-5-37-36-4-1-2-6-38(36)43-39(37)25-30-16-22-35(45)23-17-30/h1-2,4,6,8-11,16-17,22-23,28-29,33-34,43,45H,3,5,7,12-15,18-21,24-25,27,42H2
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1.40E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50217744
PNG
(CHEMBL394394 | N-(2-fluorobenzyl)-4-(2-(4-hydroxyb...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2ccccc2F)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)CC1 |(17.94,-27.12,;16.6,-27.88,;16.58,-29.43,;15.25,-30.18,;13.92,-29.4,;12.58,-30.16,;12.58,-31.7,;13.92,-32.49,;13.92,-34.03,;12.57,-34.81,;11.22,-34.04,;11.23,-32.48,;12.57,-36.36,;11.24,-37.13,;9.9,-36.36,;9.91,-34.82,;8.58,-34.05,;7.24,-34.82,;7.25,-36.37,;8.58,-37.13,;8.58,-38.67,;13.91,-37.14,;13.91,-38.7,;15.25,-36.36,;16.59,-37.13,;17.92,-36.36,;19.26,-37.12,;19.84,-35.7,;19.02,-34.39,;19.75,-33.03,;21.29,-32.99,;22.01,-31.63,;21.19,-30.32,;21.91,-28.96,;19.65,-30.38,;18.93,-31.74,;21.37,-35.8,;21.75,-37.3,;23.09,-38.02,;23.14,-39.55,;21.84,-40.37,;20.48,-39.64,;20.44,-38.11,;13.92,-27.87,;15.27,-27.11,)|
Show InChI InChI=1S/C39H48FN3O2/c40-36-9-3-1-6-30(36)26-43(32-20-14-28(15-21-32)24-27-12-18-31(41)19-13-27)39(45)11-5-8-35-34-7-2-4-10-37(34)42-38(35)25-29-16-22-33(44)23-17-29/h1-4,6-7,9-10,16-17,22-23,27-28,31-32,42,44H,5,8,11-15,18-21,24-26,41H2
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1.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217792
PNG
(CHEMBL236842 | N-(5-aminopentyl)-2-(1H-indol-3-yl)...)
Show SMILES NCCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C26H29N3O/c27-14-6-1-7-15-29(19-20-12-13-21-8-2-3-9-22(21)16-20)26(30)17-23-18-28-25-11-5-4-10-24(23)25/h2-5,8-13,16,18,28H,1,6-7,14-15,17,19,27H2
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1.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217684
PNG
((Z)-N-((3-(aminomethyl)cyclohexyl)methyl)-N-(2-chl...)
Show SMILES NCC1CCCC(CN(C\C(Cl)=C\c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1 |w:6.6,2.1|
Show InChI InChI=1S/C29H36ClN3O/c30-26(17-22-8-2-1-3-9-22)21-33(20-24-11-6-10-23(16-24)18-31)29(34)15-7-12-25-19-32-28-14-5-4-13-27(25)28/h1-5,8-9,13-14,17,19,23-24,32H,6-7,10-12,15-16,18,20-21,31H2/b26-17-
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1.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217728
PNG
(CHEMBL236443 | N-(3-(aminomethyl)benzyl)-4-(1H-ind...)
Show SMILES NCc1cccc(CN(Cc2ccc3ccccc3c2)C(=O)CCCc2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C31H31N3O/c32-19-23-7-5-8-24(17-23)21-34(22-25-15-16-26-9-1-2-10-27(26)18-25)31(35)14-6-11-28-20-33-30-13-4-3-12-29(28)30/h1-5,7-10,12-13,15-18,20,33H,6,11,14,19,21-22,32H2
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1.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217686
PNG
(CHEMBL399810 | N-(4-cyanobenzyl)-N-(4-((4-aminocyc...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2ccc(cc2)C#N)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(23.5,-13.29,;22.17,-14.06,;22.18,-15.6,;20.86,-16.39,;19.51,-15.62,;18.19,-16.4,;18.21,-17.94,;19.56,-18.71,;19.58,-20.26,;18.24,-21.05,;16.88,-20.3,;16.87,-18.74,;18.27,-22.61,;16.95,-23.4,;15.6,-22.65,;15.67,-21.11,;14.37,-20.29,;13,-21,;12.95,-22.55,;14.25,-23.37,;11.7,-20.18,;10.4,-19.36,;19.62,-23.37,;19.65,-24.92,;20.95,-22.57,;22.29,-23.3,;23.63,-22.53,;24.95,-23.29,;26.36,-22.62,;27.42,-23.75,;26.67,-25.1,;27.16,-26.54,;26.16,-27.7,;24.64,-27.4,;24.15,-25.95,;25.16,-24.79,;19.5,-14.09,;20.83,-13.31,)|
Show InChI InChI=1S/C33H42N4O/c34-21-26-8-10-27(11-9-26)23-37(30-18-14-25(15-19-30)20-24-12-16-29(35)17-13-24)33(38)7-3-4-28-22-36-32-6-2-1-5-31(28)32/h1-2,5-6,8-11,22,24-25,29-30,36H,3-4,7,12-20,23,35H2
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1.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217757
PNG
(CHEMBL393350 | N-benzyl-N-[4-(4-guanidino-cyclohex...)
Show SMILES NC(N)=NC1CCC(CC2CCC(CC2)N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(-.94,5.23,;.39,4.45,;1.73,5.21,;.38,2.91,;-.91,2.08,;-.85,.54,;-2.14,-.29,;-3.5,.42,;-4.8,-.41,;-4.72,-1.95,;-3.35,-2.65,;-3.27,-4.19,;-4.57,-5.02,;-5.94,-4.33,;-6.01,-2.78,;-4.48,-6.56,;-5.81,-7.5,;-7.22,-6.68,;-7.2,-5.05,;-8.61,-4.23,;-10.02,-5.04,;-10.02,-6.67,;-8.62,-7.49,;-3.15,-7.3,;-3.13,-8.83,;-1.83,-6.51,;-.49,-7.26,;.83,-6.47,;2.18,-7.21,;2.07,-8.75,;3.5,-9.32,;4.48,-8.14,;6.01,-8.08,;6.73,-6.73,;5.91,-5.43,;4.38,-5.49,;3.67,-6.84,;-3.59,1.95,;-2.28,2.79,)|
Show InChI InChI=1S/C33H45N5O/c34-33(35)37-28-17-13-24(14-18-28)21-25-15-19-29(20-16-25)38(23-26-7-2-1-3-8-26)32(39)12-6-9-27-22-36-31-11-5-4-10-30(27)31/h1-5,7-8,10-11,22,24-25,28-29,36H,6,9,12-21,23H2,(H4,34,35,37)
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1.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50217686
PNG
(CHEMBL399810 | N-(4-cyanobenzyl)-N-(4-((4-aminocyc...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2ccc(cc2)C#N)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(23.5,-13.29,;22.17,-14.06,;22.18,-15.6,;20.86,-16.39,;19.51,-15.62,;18.19,-16.4,;18.21,-17.94,;19.56,-18.71,;19.58,-20.26,;18.24,-21.05,;16.88,-20.3,;16.87,-18.74,;18.27,-22.61,;16.95,-23.4,;15.6,-22.65,;15.67,-21.11,;14.37,-20.29,;13,-21,;12.95,-22.55,;14.25,-23.37,;11.7,-20.18,;10.4,-19.36,;19.62,-23.37,;19.65,-24.92,;20.95,-22.57,;22.29,-23.3,;23.63,-22.53,;24.95,-23.29,;26.36,-22.62,;27.42,-23.75,;26.67,-25.1,;27.16,-26.54,;26.16,-27.7,;24.64,-27.4,;24.15,-25.95,;25.16,-24.79,;19.5,-14.09,;20.83,-13.31,)|
Show InChI InChI=1S/C33H42N4O/c34-21-26-8-10-27(11-9-26)23-37(30-18-14-25(15-19-30)20-24-12-16-29(35)17-13-24)33(38)7-3-4-28-22-36-32-6-2-1-5-31(28)32/h1-2,5-6,8-11,22,24-25,29-30,36H,3-4,7,12-20,23,35H2
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1.60E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50217686
PNG
(CHEMBL399810 | N-(4-cyanobenzyl)-N-(4-((4-aminocyc...)
Show SMILES NC1CCC(CC2CCC(CC2)N(Cc2ccc(cc2)C#N)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(23.5,-13.29,;22.17,-14.06,;22.18,-15.6,;20.86,-16.39,;19.51,-15.62,;18.19,-16.4,;18.21,-17.94,;19.56,-18.71,;19.58,-20.26,;18.24,-21.05,;16.88,-20.3,;16.87,-18.74,;18.27,-22.61,;16.95,-23.4,;15.6,-22.65,;15.67,-21.11,;14.37,-20.29,;13,-21,;12.95,-22.55,;14.25,-23.37,;11.7,-20.18,;10.4,-19.36,;19.62,-23.37,;19.65,-24.92,;20.95,-22.57,;22.29,-23.3,;23.63,-22.53,;24.95,-23.29,;26.36,-22.62,;27.42,-23.75,;26.67,-25.1,;27.16,-26.54,;26.16,-27.7,;24.64,-27.4,;24.15,-25.95,;25.16,-24.79,;19.5,-14.09,;20.83,-13.31,)|
Show InChI InChI=1S/C33H42N4O/c34-21-26-8-10-27(11-9-26)23-37(30-18-14-25(15-19-30)20-24-12-16-29(35)17-13-24)33(38)7-3-4-28-22-36-32-6-2-1-5-31(28)32/h1-2,5-6,8-11,22,24-25,29-30,36H,3-4,7,12-20,23,35H2
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1.60E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217715
PNG
(CHEMBL237299 | N-(2-aminoethyl)-2-(naphthalen-2-yl...)
Show SMILES NCCN(C1CCc2ccccc2C1)C(=O)Cc1ccc2ccccc2c1 |w:4.3|
Show InChI InChI=1S/C24H26N2O/c25-13-14-26(23-12-11-20-6-2-4-8-22(20)17-23)24(27)16-18-9-10-19-5-1-3-7-21(19)15-18/h1-10,15,23H,11-14,16-17,25H2
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1.60E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217788
PNG
((Z)-N-((4-(aminomethyl)cyclohexyl)methyl)-N-(2-chl...)
Show SMILES NCC1CCC(CN(C\C(Cl)=C\c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1 |(12.03,-2.53,;12.05,-4.06,;10.73,-4.84,;10.75,-6.37,;9.43,-7.16,;8.08,-6.41,;6.75,-7.19,;6.77,-8.73,;5.41,-9.62,;3.96,-8.88,;3.95,-7.24,;2.6,-9.77,;1.15,-9.03,;1.07,-7.41,;-.38,-6.67,;-1.74,-7.56,;-1.65,-9.19,;-.2,-9.92,;8.07,-9.53,;8.04,-11.05,;9.42,-8.79,;10.74,-9.59,;12.09,-8.85,;13.07,-9.11,;13.73,-10.51,;15.25,-10.32,;15.54,-8.8,;16.85,-8.01,;16.82,-6.48,;15.47,-5.74,;14.16,-6.54,;14.2,-8.06,;8.06,-4.87,;9.39,-4.08,)|
Show InChI InChI=1S/C29H36ClN3O/c30-26(17-22-7-2-1-3-8-22)21-33(20-24-15-13-23(18-31)14-16-24)29(34)12-6-9-25-19-32-28-11-5-4-10-27(25)28/h1-5,7-8,10-11,17,19,23-24,32H,6,9,12-16,18,20-21,31H2/b26-17-
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1.60E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50217740
PNG
(CHEMBL399624 | N-(3-aminopropyl)-N-cinnamyl-2-(1H-...)
Show SMILES NCCCN(C\C=C\c1ccccc1)C(=O)C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H23N3O2/c23-13-7-15-25(14-6-10-17-8-2-1-3-9-17)22(27)21(26)19-16-24-20-12-5-4-11-18(19)20/h1-6,8-12,16,24H,7,13-15,23H2/b10-6+
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1.60E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells


Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
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