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Compile Data Set for Download or QSAR

Found 1198 hits with Last Name = 'herr' and Initial = 'rj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139046
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2CN2CCCC2)cc1
Show InChI InChI=1S/C34H40ClN5O2/c35-29-13-11-25(12-14-29)21-31(37-33(41)30-22-26-7-1-2-8-27(26)23-36-30)34(42)40-19-17-39(18-20-40)32-10-4-3-9-28(32)24-38-15-5-6-16-38/h1-4,7-14,30-31,36H,5-6,15-24H2,(H,37,41)/t30-,31-/m1/s1
KEGG

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24n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139032
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2CN2CCCCC2)cc1
Show InChI InChI=1S/C35H42ClN5O2/c36-30-14-12-26(13-15-30)22-32(38-34(42)31-23-27-8-2-3-9-28(27)24-37-31)35(43)41-20-18-40(19-21-41)33-11-5-4-10-29(33)25-39-16-6-1-7-17-39/h2-5,8-15,31-32,37H,1,6-7,16-25H2,(H,38,42)/t31-,32-/m1/s1
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27n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139027
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CCN(CC)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C34H42ClN5O2/c1-3-38(4-2)24-28-11-7-8-12-32(28)39-17-19-40(20-18-39)34(42)31(21-25-13-15-29(35)16-14-25)37-33(41)30-22-26-9-5-6-10-27(26)23-36-30/h5-16,30-31,36H,3-4,17-24H2,1-2H3,(H,37,41)/t30-,31-/m1/s1
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34n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139043
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CCCN(CCC)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C36H46ClN5O2/c1-3-17-40(18-4-2)26-30-11-7-8-12-34(30)41-19-21-42(22-20-41)36(44)33(23-27-13-15-31(37)16-14-27)39-35(43)32-24-28-9-5-6-10-29(28)25-38-32/h5-16,32-33,38H,3-4,17-26H2,1-2H3,(H,39,43)/t32-,33-/m1/s1
KEGG

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35n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139028
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CN(C)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C32H38ClN5O2/c1-36(2)22-26-9-5-6-10-30(26)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)35-31(39)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,28-29,34H,15-22H2,1-2H3,(H,35,39)/t28-,29-/m1/s1
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60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139023
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2Cn2ccnc2)cc1
Show InChI InChI=1S/C33H35ClN6O2/c34-28-11-9-24(10-12-28)19-30(37-32(41)29-20-25-5-1-2-6-26(25)21-36-29)33(42)40-17-15-39(16-18-40)31-8-4-3-7-27(31)22-38-14-13-35-23-38/h1-14,23,29-30,36H,15-22H2,(H,37,41)/t29-,30-/m1/s1
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110n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139029
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Cc1nccn1Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C34H37ClN6O2/c1-24-36-14-15-41(24)23-28-8-4-5-9-32(28)39-16-18-40(19-17-39)34(43)31(20-25-10-12-29(35)13-11-25)38-33(42)30-21-26-6-2-3-7-27(26)22-37-30/h2-15,30-31,37H,16-23H2,1H3,(H,38,42)/t30-,31-/m1/s1
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140n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139036
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Cn1ccnc1Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C34H37ClN6O2/c1-39-15-14-36-32(39)22-26-7-4-5-9-31(26)40-16-18-41(19-17-40)34(43)30(20-24-10-12-28(35)13-11-24)38-33(42)29-21-25-6-2-3-8-27(25)23-37-29/h2-15,29-30,37H,16-23H2,1H3,(H,38,42)/t29-,30-/m1/s1
KEGG

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170n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139045
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CS(=O)(=O)NCc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C31H36ClN5O4S/c1-42(40,41)34-21-25-8-4-5-9-29(25)36-14-16-37(17-15-36)31(39)28(18-22-10-12-26(32)13-11-22)35-30(38)27-19-23-6-2-3-7-24(23)20-33-27/h2-13,27-28,33-34H,14-21H2,1H3,(H,35,38)/t27-,28-/m1/s1
KEGG

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210n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50134496
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CS(=O)(=O)Nc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H34ClN5O4S/c1-41(39,40)34-25-8-4-5-9-28(25)35-14-16-36(17-15-35)30(38)27(18-21-10-12-24(31)13-11-21)33-29(37)26-19-22-6-2-3-7-23(22)20-32-26/h2-13,26-27,32,34H,14-20H2,1H3,(H,33,37)/t26-,27-/m1/s1
KEGG

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220n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139047
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CN(C)CCOc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C33H40ClN5O3/c1-37(2)19-20-42-31-10-6-5-9-30(31)38-15-17-39(18-16-38)33(41)29(21-24-11-13-27(34)14-12-24)36-32(40)28-22-25-7-3-4-8-26(25)23-35-28/h3-14,28-29,35H,15-23H2,1-2H3,(H,36,40)/t28-,29-/m1/s1
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230n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139048
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES C[C@@H](O)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C31H35ClN4O3/c1-21(37)26-8-4-5-9-29(26)35-14-16-36(17-15-35)31(39)28(18-22-10-12-25(32)13-11-22)34-30(38)27-19-23-6-2-3-7-24(23)20-33-27/h2-13,21,27-28,33,37H,14-20H2,1H3,(H,34,38)/t21-,27-,28-/m1/s1
KEGG

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340n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139044
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES C[C@H](O)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C31H35ClN4O3/c1-21(37)26-8-4-5-9-29(26)35-14-16-36(17-15-35)31(39)28(18-22-10-12-25(32)13-11-22)34-30(38)27-19-23-6-2-3-7-24(23)20-33-27/h2-13,21,27-28,33,37H,14-20H2,1H3,(H,34,38)/t21-,27+,28+/m0/s1
KEGG

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350n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139040
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C32H37ClN4O3/c1-22(2)40-30-10-6-5-9-29(30)36-15-17-37(18-16-36)32(39)28(19-23-11-13-26(33)14-12-23)35-31(38)27-20-24-7-3-4-8-25(24)21-34-27/h3-14,22,27-28,34H,15-21H2,1-2H3,(H,35,38)/t27-,28-/m1/s1
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460n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139025
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Cn1ccnc1COc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C34H37ClN6O3/c1-39-15-14-36-32(39)23-44-31-9-5-4-8-30(31)40-16-18-41(19-17-40)34(43)29(20-24-10-12-27(35)13-11-24)38-33(42)28-21-25-6-2-3-7-26(25)22-37-28/h2-15,28-29,37H,16-23H2,1H3,(H,38,42)/t28-,29-/m1/s1
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530n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139022
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CCOc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C31H35ClN4O3/c1-2-39-29-10-6-5-9-28(29)35-15-17-36(18-16-35)31(38)27(19-22-11-13-25(32)14-12-22)34-30(37)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,2,15-21H2,1H3,(H,34,37)/t26-,27-/m1/s1
KEGG

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570n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139038
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES OCc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H33ClN4O3/c31-25-11-9-21(10-12-25)17-27(33-29(37)26-18-22-5-1-2-6-23(22)19-32-26)30(38)35-15-13-34(14-16-35)28-8-4-3-7-24(28)20-36/h1-12,26-27,32,36H,13-20H2,(H,33,37)/t26-,27-/m1/s1
KEGG

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630n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139031
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2Oc2ccccc2)cc1
Show InChI InChI=1S/C35H35ClN4O3/c36-28-16-14-25(15-17-28)22-31(38-34(41)30-23-26-8-4-5-9-27(26)24-37-30)35(42)40-20-18-39(19-21-40)32-12-6-7-13-33(32)43-29-10-2-1-3-11-29/h1-17,30-31,37H,18-24H2,(H,38,41)/t30-,31-/m1/s1
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640n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139030
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2OCc2ccccc2)cc1
Show InChI InChI=1S/C36H37ClN4O3/c37-30-16-14-26(15-17-30)22-32(39-35(42)31-23-28-10-4-5-11-29(28)24-38-31)36(43)41-20-18-40(19-21-41)33-12-6-7-13-34(33)44-25-27-8-2-1-3-9-27/h1-17,31-32,38H,18-25H2,(H,39,42)/t31-,32-/m1/s1
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640n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50139023
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2Cn2ccnc2)cc1
Show InChI InChI=1S/C33H35ClN6O2/c34-28-11-9-24(10-12-28)19-30(37-32(41)29-20-25-5-1-2-6-26(25)21-36-29)33(42)40-17-15-39(16-18-40)31-8-4-3-7-27(31)22-38-14-13-35-23-38/h1-14,23,29-30,36H,15-22H2,(H,37,41)/t29-,30-/m1/s1
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700n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 5 receptor (MC5R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139039
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CC(C)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C32H37ClN4O2/c1-22(2)27-9-5-6-10-30(27)36-15-17-37(18-16-36)32(39)29(19-23-11-13-26(33)14-12-23)35-31(38)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,22,28-29,34H,15-21H2,1-2H3,(H,35,38)/t28-,29-/m1/s1
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720n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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740n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139042
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CN(C)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C31H36ClN5O2/c1-35(2)28-9-5-6-10-29(28)36-15-17-37(18-16-36)31(39)27(19-22-11-13-25(32)14-12-22)34-30(38)26-20-23-7-3-4-8-24(23)21-33-26/h3-14,26-27,33H,15-21H2,1-2H3,(H,34,38)/t26-,27-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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1.10E+3n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 of calf cortex using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139041
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H33ClN4O3/c1-38-28-9-5-4-8-27(28)34-14-16-35(17-15-34)30(37)26(18-21-10-12-24(31)13-11-21)33-29(36)25-19-22-6-2-3-7-23(22)20-32-25/h2-13,25-26,32H,14-20H2,1H3,(H,33,36)/t25-,26-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50134496
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CS(=O)(=O)Nc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H34ClN5O4S/c1-41(39,40)34-25-8-4-5-9-28(25)35-14-16-36(17-15-35)30(38)27(18-21-10-12-24(31)13-11-21)33-29(37)26-19-22-6-2-3-7-23(22)20-32-26/h2-13,26-27,32,34H,14-20H2,1H3,(H,33,37)/t26-,27-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 5 receptor (MC5R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139034
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES CCc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C31H35ClN4O2/c1-2-23-7-5-6-10-29(23)35-15-17-36(18-16-35)31(38)28(19-22-11-13-26(32)14-12-22)34-30(37)27-20-24-8-3-4-9-25(24)21-33-27/h3-14,27-28,33H,2,15-21H2,1H3,(H,34,37)/t27-,28-/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50139028
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CN(C)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C32H38ClN5O2/c1-36(2)22-26-9-5-6-10-30(26)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)35-31(39)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,28-29,34H,15-22H2,1-2H3,(H,35,39)/t28-,29-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 5 receptor (MC5R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139033
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Nc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C29H32ClN5O2/c30-23-11-9-20(10-12-23)17-26(33-28(36)25-18-21-5-1-2-6-22(21)19-32-25)29(37)35-15-13-34(14-16-35)27-8-4-3-7-24(27)31/h1-12,25-26,32H,13-19,31H2,(H,33,36)/t25-,26-/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139035
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H33ClN4O2/c1-21-6-2-5-9-28(21)34-14-16-35(17-15-34)30(37)27(18-22-10-12-25(31)13-11-22)33-29(36)26-19-23-7-3-4-8-24(23)20-32-26/h2-13,26-27,32H,14-20H2,1H3,(H,33,36)/t26-,27-/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139026
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Oc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C29H31ClN4O3/c30-23-11-9-20(10-12-23)17-25(32-28(36)24-18-21-5-1-2-6-22(21)19-31-24)29(37)34-15-13-33(14-16-34)26-7-3-4-8-27(26)35/h1-12,24-25,31,35H,13-19H2,(H,32,36)/t24-,25-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139037
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES [O-][N+](=O)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C29H30ClN5O4/c30-23-11-9-20(10-12-23)17-25(32-28(36)24-18-21-5-1-2-6-22(21)19-31-24)29(37)34-15-13-33(14-16-34)26-7-3-4-8-27(26)35(38)39/h1-12,24-25,31H,13-19H2,(H,32,36)/t24-,25-/m1/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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3.50E+3n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 of calf cortex using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50139023
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2Cn2ccnc2)cc1
Show InChI InChI=1S/C33H35ClN6O2/c34-28-11-9-24(10-12-28)19-30(37-32(41)29-20-25-5-1-2-6-26(25)21-36-29)33(42)40-17-15-39(16-18-40)31-8-4-3-7-27(31)22-38-14-13-35-23-38/h1-14,23,29-30,36H,15-22H2,(H,37,41)/t29-,30-/m1/s1
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3.60E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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3.80E+3n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 of calf cortex using [3H]U-69593 as radioligand


Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50139023
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2Cn2ccnc2)cc1
Show InChI InChI=1S/C33H35ClN6O2/c34-28-11-9-24(10-12-28)19-30(37-32(41)29-20-25-5-1-2-6-26(25)21-36-29)33(42)40-17-15-39(16-18-40)31-8-4-3-7-27(31)22-38-14-13-35-23-38/h1-14,23,29-30,36H,15-22H2,(H,37,41)/t29-,30-/m1/s1
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4.00E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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4.80E+3n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 of calf cortex using [3H]-U-69,593 as radioligand


Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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5.10E+3n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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5.50E+3n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50139024
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26-,27-/m1/s1
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6.60E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50139028
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CN(C)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C32H38ClN5O2/c1-36(2)22-26-9-5-6-10-30(26)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)35-31(39)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,28-29,34H,15-22H2,1-2H3,(H,35,39)/t28-,29-/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50134496
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CS(=O)(=O)Nc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H34ClN5O4S/c1-41(39,40)34-25-8-4-5-9-28(25)35-14-16-36(17-15-35)30(38)27(18-21-10-12-24(31)13-11-21)33-29(37)26-19-22-6-2-3-7-23(22)20-32-26/h2-13,26-27,32,34H,14-20H2,1H3,(H,33,37)/t26-,27-/m1/s1
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8.80E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50134496
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CS(=O)(=O)Nc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H34ClN5O4S/c1-41(39,40)34-25-8-4-5-9-28(25)35-14-16-36(17-15-35)30(38)27(18-21-10-12-24(31)13-11-21)33-29(37)26-19-22-6-2-3-7-23(22)20-32-26/h2-13,26-27,32,34H,14-20H2,1H3,(H,33,37)/t26-,27-/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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1.30E+4n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50139028
PNG
((R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CN(C)Cc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C32H38ClN5O2/c1-36(2)22-26-9-5-6-10-30(26)37-15-17-38(18-16-37)32(40)29(19-23-11-13-27(33)14-12-23)35-31(39)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,28-29,34H,15-22H2,1-2H3,(H,35,39)/t28-,29-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells


J Med Chem 47: 744-55 (2004)


Article DOI: 10.1021/jm0304109
BindingDB Entry DOI: 10.7270/Q2DJ5F21
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50086682
PNG
((+)-18-Methoxycoronaridine hydrochloride | (+/-)-1...)
Show SMILES COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C2)(C13)C(=O)OC |TLB:3:4:20.21:8.7,23:20:8.7:4.5,THB:12:20:8.7:4.5,4:22:21.7.6:12.11.10.9,9:8:20.21:4.5|
Show InChI InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Albany Molecular Research

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 of calf cortex using [3H]-U-69,593 as radioligand


Bioorg Med Chem Lett 10: 473-6 (2000)


BindingDB Entry DOI: 10.7270/Q28W3DTX
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50378288
PNG
(CHEMBL567434)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:25.26,wD:28.30,(14.81,-30.86,;15.83,-29.71,;17.34,-30.01,;15.34,-28.25,;16.23,-27,;15.32,-25.76,;13.86,-26.25,;12.53,-25.49,;12.52,-23.95,;11.18,-23.19,;9.85,-23.96,;8.52,-23.2,;7.19,-23.98,;7.2,-25.52,;8.55,-26.28,;9.87,-25.5,;5.88,-26.3,;5.89,-27.83,;4.57,-28.61,;3.22,-27.85,;3.21,-26.31,;4.54,-25.53,;11.2,-26.26,;11.2,-27.8,;9.87,-28.58,;9.88,-30.12,;11.21,-30.88,;11.21,-32.43,;9.88,-33.2,;9.88,-34.74,;8.54,-32.43,;8.54,-30.89,;12.54,-28.57,;13.88,-27.78,)|
Show InChI InChI=1S/C25H31N9/c1-16(2)34-15-30-22-23(32-25(33-24(22)34)31-19-9-7-18(26)8-10-19)29-14-17-6-11-21(28-13-17)20-5-3-4-12-27-20/h3-6,11-13,15-16,18-19H,7-10,14,26H2,1-2H3,(H2,29,31,32,33)/t18-,19-
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n/an/a 0.0300n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50378304
PNG
(CHEMBL568080)
Show SMILES CC(C)n1cnc2c(NCc3ccc(nc3)-c3ccsc3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:24.25,wD:27.29,(.11,-31.85,;1.13,-30.7,;2.64,-31.01,;.64,-29.24,;1.53,-27.99,;.62,-26.75,;-.84,-27.24,;-2.17,-26.48,;-2.18,-24.94,;-3.52,-24.18,;-4.85,-24.96,;-6.18,-24.19,;-7.51,-24.97,;-7.5,-26.51,;-6.15,-27.27,;-4.83,-26.49,;-8.83,-27.29,;-8.98,-28.83,;-10.49,-29.16,;-11.27,-27.83,;-10.24,-26.68,;-3.5,-27.26,;-3.5,-28.8,;-4.83,-29.57,;-4.82,-31.11,;-3.49,-31.87,;-3.49,-33.42,;-4.82,-34.19,;-4.82,-35.73,;-6.16,-33.42,;-6.16,-31.89,;-2.16,-29.56,;-.83,-28.78,)|
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-12-16-3-8-20(26-11-16)17-9-10-33-13-17)30-24(31-23(21)32)29-19-6-4-18(25)5-7-19/h3,8-11,13-15,18-19H,4-7,12,25H2,1-2H3,(H2,27,29,30,31)/t18-,19-
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n/an/a<0.0300n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50378291
PNG
(CHEMBL568302)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:24.25,wD:27.29,(16.31,-45.59,;17.34,-44.44,;18.84,-44.74,;16.85,-42.97,;17.74,-41.72,;16.83,-40.49,;15.37,-40.98,;14.04,-40.22,;14.03,-38.68,;12.69,-37.92,;11.36,-38.69,;11.2,-40.23,;9.7,-40.56,;8.92,-39.23,;9.95,-38.08,;7.38,-39.23,;6.62,-37.9,;5.08,-37.9,;4.31,-39.23,;5.09,-40.57,;6.63,-40.56,;12.7,-40.99,;12.71,-42.53,;11.38,-43.31,;11.39,-44.85,;12.72,-45.61,;12.72,-47.15,;11.39,-47.93,;11.39,-49.47,;10.05,-47.16,;10.05,-45.62,;14.05,-43.3,;15.38,-42.51,)|
Show InChI InChI=1S/C24H30N8S/c1-15(2)32-14-28-21-22(27-13-18-10-11-20(33-18)19-5-3-4-12-26-19)30-24(31-23(21)32)29-17-8-6-16(25)7-9-17/h3-5,10-12,14-17H,6-9,13,25H2,1-2H3,(H2,27,29,30,31)/t16-,17-
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n/an/a 0.0400n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50378305
PNG
(CHEMBL583417)
Show SMILES CC(C)n1cnc2c(NCc3ccc(s3)-c3nc(C)cs3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:24.25,wD:27.29,(1.97,-46.51,;2.99,-45.36,;4.49,-45.66,;2.5,-43.9,;3.39,-42.65,;2.48,-41.41,;1.02,-41.9,;-.31,-41.14,;-.32,-39.6,;-1.66,-38.84,;-2.99,-39.61,;-3.15,-41.15,;-4.65,-41.48,;-5.43,-40.15,;-4.4,-39,;-6.97,-40.15,;-7.87,-38.91,;-9.34,-39.39,;-10.58,-38.49,;-9.33,-40.93,;-7.87,-41.4,;-1.65,-41.91,;-1.64,-43.45,;-2.97,-44.23,;-2.96,-45.77,;-1.63,-46.53,;-1.63,-48.08,;-2.96,-48.85,;-2.96,-50.39,;-4.3,-48.08,;-4.3,-46.54,;-.3,-44.22,;1.03,-43.43,)|
Show InChI InChI=1S/C23H30N8S2/c1-13(2)31-12-26-19-20(25-10-17-8-9-18(33-17)22-27-14(3)11-32-22)29-23(30-21(19)31)28-16-6-4-15(24)5-7-16/h8-9,11-13,15-16H,4-7,10,24H2,1-3H3,(H2,25,28,29,30)/t15-,16-
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n/an/a<0.0400n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair
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