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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'buysse' and Initial = 'k'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50346330
PNG
((R)-N-((S)-2-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-te...)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H]-1-[#6]-c2ccccc2-[#6]-[#7](-[#6]-[#6](-[#7])=O)-[#6]-1=O |r|
Show InChI InChI=1S/C29H40N8O5/c1-16-10-20(38)11-17(2)21(16)13-22(30)26(40)35-23(8-5-9-34-29(32)33)27(41)36-24-12-18-6-3-4-7-19(18)14-37(28(24)42)15-25(31)39/h3-4,6-7,10-11,22-24,38H,5,8-9,12-15,30H2,1-2H3,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23+,24-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50346329
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES [#6]-[#7](-[#6]-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-[#6](=O)-[#6]-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c2c(-[#6])cc(-[#8])cc2-[#6])-[#6]-1=O |r|
Show InChI InChI=1S/C39H46F6N8O5/c1-21-11-28(54)12-22(2)29(21)17-30(46)34(56)50-31(9-6-10-49-37(47)48)35(57)51-32-15-24-7-4-5-8-25(24)19-53(36(32)58)20-33(55)52(3)18-23-13-26(38(40,41)42)16-27(14-23)39(43,44)45/h4-5,7-8,11-14,16,30-32,54H,6,9-10,15,17-20,46H2,1-3H3,(H,50,56)(H,51,57)(H4,47,48,49)/t30-,31+,32-/m0/s1
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0.416n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346329
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES [#6]-[#7](-[#6]-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-[#6](=O)-[#6]-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c2c(-[#6])cc(-[#8])cc2-[#6])-[#6]-1=O |r|
Show InChI InChI=1S/C39H46F6N8O5/c1-21-11-28(54)12-22(2)29(21)17-30(46)34(56)50-31(9-6-10-49-37(47)48)35(57)51-32-15-24-7-4-5-8-25(24)19-53(36(32)58)20-33(55)52(3)18-23-13-26(38(40,41)42)16-27(14-23)39(43,44)45/h4-5,7-8,11-14,16,30-32,54H,6,9-10,15,17-20,46H2,1-3H3,(H,50,56)(H,51,57)(H4,47,48,49)/t30-,31+,32-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346330
PNG
((R)-N-((S)-2-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-te...)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H]-1-[#6]-c2ccccc2-[#6]-[#7](-[#6]-[#6](-[#7])=O)-[#6]-1=O |r|
Show InChI InChI=1S/C29H40N8O5/c1-16-10-20(38)11-17(2)21(16)13-22(30)26(40)35-23(8-5-9-34-29(32)33)27(41)36-24-12-18-6-3-4-7-19(18)14-37(28(24)42)15-25(31)39/h3-4,6-7,10-11,22-24,38H,5,8-9,12-15,30H2,1-2H3,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23+,24-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346332
PNG
(2-Oxo-5-phenyl-1,2,3,5-tetrahydro-benzo[e][1,4]dia...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC(=O)Nc2ccccc2C1c1ccccc1
Show InChI InChI=1S/C26H21F6N3O2/c1-34(14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)24(37)35-15-22(36)33-21-10-6-5-9-20(21)23(35)17-7-3-2-4-8-17/h2-13,23H,14-15H2,1H3,(H,33,36)
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10n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Binding affinity to NK1 receptor


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346329
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES [#6]-[#7](-[#6]-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-[#6](=O)-[#6]-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c2c(-[#6])cc(-[#8])cc2-[#6])-[#6]-1=O |r|
Show InChI InChI=1S/C39H46F6N8O5/c1-21-11-28(54)12-22(2)29(21)17-30(46)34(56)50-31(9-6-10-49-37(47)48)35(57)51-32-15-24-7-4-5-8-25(24)19-53(36(32)58)20-33(55)52(3)18-23-13-26(38(40,41)42)16-27(14-23)39(43,44)45/h4-5,7-8,11-14,16,30-32,54H,6,9-10,15,17-20,46H2,1-3H3,(H,50,56)(H,51,57)(H4,47,48,49)/t30-,31+,32-/m0/s1
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10.4n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346328
PNG
((S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]az...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN1Cc2ccccc2C[C@H](NC(C)=O)C1=O |r|
Show InChI InChI=1S/C24H23F6N3O3/c1-14(34)31-20-9-16-5-3-4-6-17(16)12-33(22(20)36)13-21(35)32(2)11-15-7-18(23(25,26)27)10-19(8-15)24(28,29)30/h3-8,10,20H,9,11-13H2,1-2H3,(H,31,34)/t20-/m0/s1
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27n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346326
PNG
((S)-2-acetyl-N-(3,5-bis(trifluoromethyl)benzyl)-N-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1Cc2ccccc2CN1C(C)=O |r|
Show InChI InChI=1S/C22H20F6N2O2/c1-13(31)30-12-16-6-4-3-5-15(16)9-19(30)20(32)29(2)11-14-7-17(21(23,24)25)10-18(8-14)22(26,27)28/h3-8,10,19H,9,11-12H2,1-2H3/t19-/m0/s1
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32n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346330
PNG
((R)-N-((S)-2-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-te...)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H]-1-[#6]-c2ccccc2-[#6]-[#7](-[#6]-[#6](-[#7])=O)-[#6]-1=O |r|
Show InChI InChI=1S/C29H40N8O5/c1-16-10-20(38)11-17(2)21(16)13-22(30)26(40)35-23(8-5-9-34-29(32)33)27(41)36-24-12-18-6-3-4-7-19(18)14-37(28(24)42)15-25(31)39/h3-4,6-7,10-11,22-24,38H,5,8-9,12-15,30H2,1-2H3,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23+,24-/m0/s1
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118n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from KOR in guinea pig brain membranes after 2 hrs


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346327
PNG
((S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]az...)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C23H21F6N3O3/c1-13(33)31-19-8-15-4-2-3-5-16(15)11-32(21(19)35)12-20(34)30-10-14-6-17(22(24,25)26)9-18(7-14)23(27,28)29/h2-7,9,19H,8,10-12H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1
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387n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346329
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES [#6]-[#7](-[#6]-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-[#6](=O)-[#6]-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c2c(-[#6])cc(-[#8])cc2-[#6])-[#6]-1=O |r|
Show InChI InChI=1S/C39H46F6N8O5/c1-21-11-28(54)12-22(2)29(21)17-30(46)34(56)50-31(9-6-10-49-37(47)48)35(57)51-32-15-24-7-4-5-8-25(24)19-53(36(32)58)20-33(55)52(3)18-23-13-26(38(40,41)42)16-27(14-23)39(43,44)45/h4-5,7-8,11-14,16,30-32,54H,6,9-10,15,17-20,46H2,1-3H3,(H,50,56)(H,51,57)(H4,47,48,49)/t30-,31+,32-/m0/s1
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445n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from KOR in guinea pig brain membranes after 2 hrs


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at NK1 receptor


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346330
PNG
((R)-N-((S)-2-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-te...)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H]-1-[#6]-c2ccccc2-[#6]-[#7](-[#6]-[#6](-[#7])=O)-[#6]-1=O |r|
Show InChI InChI=1S/C29H40N8O5/c1-16-10-20(38)11-17(2)21(16)13-22(30)26(40)35-23(8-5-9-34-29(32)33)27(41)36-24-12-18-6-3-4-7-19(18)14-37(28(24)42)15-25(31)39/h3-4,6-7,10-11,22-24,38H,5,8-9,12-15,30H2,1-2H3,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23+,24-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50346330
PNG
((R)-N-((S)-2-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-te...)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H]-1-[#6]-c2ccccc2-[#6]-[#7](-[#6]-[#6](-[#7])=O)-[#6]-1=O |r|
Show InChI InChI=1S/C29H40N8O5/c1-16-10-20(38)11-17(2)21(16)13-22(30)26(40)35-23(8-5-9-34-29(32)33)27(41)36-24-12-18-6-3-4-7-19(18)14-37(28(24)42)15-25(31)39/h3-4,6-7,10-11,22-24,38H,5,8-9,12-15,30H2,1-2H3,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23+,24-/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in mouse vas deference


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/s2
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n/an/a 1n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/s2
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n/an/a 2n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/s2
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n/an/a 2.30n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/s2
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n/an/a 4.20n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45FN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 6.5n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346329
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES [#6]-[#7](-[#6]-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-[#6](=O)-[#6]-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c2c(-[#6])cc(-[#8])cc2-[#6])-[#6]-1=O |r|
Show InChI InChI=1S/C39H46F6N8O5/c1-21-11-28(54)12-22(2)29(21)17-30(46)34(56)50-31(9-6-10-49-37(47)48)35(57)51-32-15-24-7-4-5-8-25(24)19-53(36(32)58)20-33(55)52(3)18-23-13-26(38(40,41)42)16-27(14-23)39(43,44)45/h4-5,7-8,11-14,16,30-32,54H,6,9-10,15,17-20,46H2,1-3H3,(H,50,56)(H,51,57)(H4,47,48,49)/t30-,31+,32-/m0/s1
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n/an/a 8.51n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50033817
PNG
(3-(3,5-Bis-trifluoromethyl-benzyl)-5-(1H-indol-3-y...)
Show SMILES Oc1c(Cc2c[nH]c3ccccc23)oc(=O)n1Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H14F6N2O3/c22-20(23,24)13-5-11(6-14(8-13)21(25,26)27)10-29-18(30)17(32-19(29)31)7-12-9-28-16-4-2-1-3-15(12)16/h1-6,8-9,28,30H,7,10H2
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n/an/a 25n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at NK1 receptor


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C38H45N9O5/c1-23(48)44-32-19-25-12-5-6-13-26(25)22-47(37(32)52)33(18-24-10-3-2-4-11-24)36(51)45-30(16-9-17-42-38(40)41)35(50)46-31(34(39)49)20-27-21-43-29-15-8-7-14-28(27)29/h2-8,10-15,21,30-33,43H,9,16-20,22H2,1H3,(H2,39,49)(H,44,48)(H,45,51)(H,46,50)(H4,40,41,42)/t30-,31-,32-,33+/s2
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n/an/a 37n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50346329
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES [#6]-[#7](-[#6]-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-[#6](=O)-[#6]-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c2c(-[#6])cc(-[#8])cc2-[#6])-[#6]-1=O |r|
Show InChI InChI=1S/C39H46F6N8O5/c1-21-11-28(54)12-22(2)29(21)17-30(46)34(56)50-31(9-6-10-49-37(47)48)35(57)51-32-15-24-7-4-5-8-25(24)19-53(36(32)58)20-33(55)52(3)18-23-13-26(38(40,41)42)16-27(14-23)39(43,44)45/h4-5,7-8,11-14,16,30-32,54H,6,9-10,15,17-20,46H2,1-3H3,(H,50,56)(H,51,57)(H4,47,48,49)/t30-,31+,32-/m0/s1
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n/an/a 43.3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in mouse vas deference


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45BrN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 70n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45BrN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 100n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C34H42N12O5/c1-20(47)41-28-19-46-23(17-40-44-46)18-45(33(28)51)29(14-21-8-3-2-4-9-21)32(50)42-26(12-7-13-38-34(36)37)31(49)43-27(30(35)48)15-22-16-39-25-11-6-5-10-24(22)25/h2-6,8-11,16-17,26-29,39H,7,12-15,18-19H2,1H3,(H2,35,48)(H,41,47)(H,42,50)(H,43,49)(H4,36,37,38)/t26-,27-,28-,29+/s2
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n/an/a 137n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45FN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 167n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C34H42N12O5/c1-20(47)41-28-19-46-23(17-40-44-46)18-45(33(28)51)29(14-21-8-3-2-4-9-21)32(50)42-26(12-7-13-38-34(36)37)31(49)43-27(30(35)48)15-22-16-39-25-11-6-5-10-24(22)25/h2-6,8-11,16-17,26-29,39H,7,12-15,18-19H2,1H3,(H2,35,48)(H,41,47)(H,42,50)(H,43,49)(H4,36,37,38)/t26-,27-,28-,29+/s2
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n/an/a 200n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45BrN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 200n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C38H45N9O5/c1-23(48)44-32-19-25-12-5-6-13-26(25)22-47(37(32)52)33(18-24-10-3-2-4-11-24)36(51)45-30(16-9-17-42-38(40)41)35(50)46-31(34(39)49)20-27-21-43-29-15-8-7-14-28(27)29/h2-8,10-15,21,30-33,43H,9,16-20,22H2,1H3,(H2,39,49)(H,44,48)(H,45,51)(H,46,50)(H4,40,41,42)/t30-,31-,32-,33+/s2
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n/an/a 220n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45FN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 258n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45BrN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 300n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080874
PNG
(CHEMBL3421676)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H46N10O5/c1-23(51)46-33-20-28-27-13-6-8-15-30(27)47-34(28)22-50(39(33)55)35(18-24-10-3-2-4-11-24)38(54)48-31(16-9-17-44-40(42)43)37(53)49-32(36(41)52)19-25-21-45-29-14-7-5-12-26(25)29/h2-8,10-15,21,31-33,35,45,47H,9,16-20,22H2,1H3,(H2,41,52)(H,46,51)(H,48,54)(H,49,53)(H4,42,43,44)/t31-,32-,33-,35+/s2
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n/an/a 447n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C38H45N9O5/c1-23(48)44-32-19-25-12-5-6-13-26(25)22-47(37(32)52)33(18-24-10-3-2-4-11-24)36(51)45-30(16-9-17-42-38(40)41)35(50)46-31(34(39)49)20-27-21-43-29-15-8-7-14-28(27)29/h2-8,10-15,21,30-33,43H,9,16-20,22H2,1H3,(H2,39,49)(H,44,48)(H,45,51)(H,46,50)(H4,40,41,42)/t30-,31-,32-,33+/s2
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n/an/a 594n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50080874
PNG
(CHEMBL3421676)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H46N10O5/c1-23(51)46-33-20-28-27-13-6-8-15-30(27)47-34(28)22-50(39(33)55)35(18-24-10-3-2-4-11-24)38(54)48-31(16-9-17-44-40(42)43)37(53)49-32(36(41)52)19-25-21-45-29-14-7-5-12-26(25)29/h2-8,10-15,21,31-33,35,45,47H,9,16-20,22H2,1H3,(H2,41,52)(H,46,51)(H,48,54)(H,49,53)(H4,42,43,44)/t31-,32-,33-,35+/s2
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n/an/a 636n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C34H42N12O5/c1-20(47)41-28-19-46-23(17-40-44-46)18-45(33(28)51)29(14-21-8-3-2-4-9-21)32(50)42-26(12-7-13-38-34(36)37)31(49)43-27(30(35)48)15-22-16-39-25-11-6-5-10-24(22)25/h2-6,8-11,16-17,26-29,39H,7,12-15,18-19H2,1H3,(H2,35,48)(H,41,47)(H,42,50)(H,43,49)(H4,36,37,38)/t26-,27-,28-,29+/s2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080874
PNG
(CHEMBL3421676)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H46N10O5/c1-23(51)46-33-20-28-27-13-6-8-15-30(27)47-34(28)22-50(39(33)55)35(18-24-10-3-2-4-11-24)38(54)48-31(16-9-17-44-40(42)43)37(53)49-32(36(41)52)19-25-21-45-29-14-7-5-12-26(25)29/h2-8,10-15,21,31-33,35,45,47H,9,16-20,22H2,1H3,(H2,41,52)(H,46,51)(H,48,54)(H,49,53)(H4,42,43,44)/t31-,32-,33-,35+/s2
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n/an/a 1.35E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50080877
PNG
(CHEMBL3421679)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C38H45N9O5/c1-23(48)44-32-19-25-12-5-6-13-26(25)22-47(37(32)52)33(18-24-10-3-2-4-11-24)36(51)45-30(16-9-17-42-38(40)41)35(50)46-31(34(39)49)20-27-21-43-29-15-8-7-14-28(27)29/h2-8,10-15,21,30-33,43H,9,16-20,22H2,1H3,(H2,39,49)(H,44,48)(H,45,51)(H,46,50)(H4,40,41,42)/t30-,31-,32-,33+/s2
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n/an/a>2.00E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C34H42N12O5/c1-20(47)41-28-19-46-23(17-40-44-46)18-45(33(28)51)29(14-21-8-3-2-4-9-21)32(50)42-26(12-7-13-38-34(36)37)31(49)43-27(30(35)48)15-22-16-39-25-11-6-5-10-24(22)25/h2-6,8-11,16-17,26-29,39H,7,12-15,18-19H2,1H3,(H2,35,48)(H,41,47)(H,42,50)(H,43,49)(H4,36,37,38)/t26-,27-,28-,29+/s2
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n/an/a 4.54E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45FN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/a 5.00E+3n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells by gamma counting analysis


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346328
PNG
((S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]az...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN1Cc2ccccc2C[C@H](NC(C)=O)C1=O |r|
Show InChI InChI=1S/C24H23F6N3O3/c1-14(34)31-20-9-16-5-3-4-6-17(16)12-33(22(20)36)13-21(35)32(2)11-15-7-18(23(25,26)27)10-19(8-15)24(28,29)30/h3-8,10,20H,9,11-13H2,1-2H3,(H,31,34)/t20-/m0/s1
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n/an/an/a 3.98n/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine lumines...


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346327
PNG
((S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]az...)
Show SMILES CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r|
Show InChI InChI=1S/C23H21F6N3O3/c1-13(33)31-19-8-15-4-2-3-5-16(15)11-32(21(19)35)12-20(34)30-10-14-6-17(22(24,25)26)9-18(7-14)23(27,28)29/h2-7,9,19H,8,10-12H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1
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n/an/an/a 631n/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine lumines...


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346326
PNG
((S)-2-acetyl-N-(3,5-bis(trifluoromethyl)benzyl)-N-...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1Cc2ccccc2CN1C(C)=O |r|
Show InChI InChI=1S/C22H20F6N2O2/c1-13(31)30-12-16-6-4-3-5-15(16)9-19(30)20(32)29(2)11-14-7-17(21(23,24)25)10-18(8-14)22(26,27)28/h3-8,10,19H,9,11-12H2,1-2H3/t19-/m0/s1
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n/an/an/a 31.6n/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine lumines...


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/s2
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n/an/an/an/a 5.70n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45FN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/an/an/a 4.11E+3n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r|
Show InChI InChI=1/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/s2
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n/an/an/an/a 2.10n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080878
PNG
(CHEMBL3421680)
Show SMILES CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O |r|
Show InChI InChI=1/C34H42N12O5/c1-20(47)41-28-19-46-23(17-40-44-46)18-45(33(28)51)29(14-21-8-3-2-4-9-21)32(50)42-26(12-7-13-38-34(36)37)31(49)43-27(30(35)48)15-22-16-39-25-11-6-5-10-24(22)25/h2-6,8-11,16-17,26-29,39H,7,12-15,18-19H2,1H3,(H2,35,48)(H,41,47)(H,42,50)(H,43,49)(H4,36,37,38)/t26-,27-,28-,29+/s2
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n/an/an/an/a 203n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50346329
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES [#6]-[#7](-[#6]-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-[#6](=O)-[#6]-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c2c(-[#6])cc(-[#8])cc2-[#6])-[#6]-1=O |r|
Show InChI InChI=1S/C39H46F6N8O5/c1-21-11-28(54)12-22(2)29(21)17-30(46)34(56)50-31(9-6-10-49-37(47)48)35(57)51-32-15-24-7-4-5-8-25(24)19-53(36(32)58)20-33(55)52(3)18-23-13-26(38(40,41)42)16-27(14-23)39(43,44)45/h4-5,7-8,11-14,16,30-32,54H,6,9-10,15,17-20,46H2,1-3H3,(H,50,56)(H,51,57)(H4,47,48,49)/t30-,31+,32-/m0/s1
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n/an/an/a 15.8n/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine lumines...


J Med Chem 54: 2467-76 (2011)


Article DOI: 10.1021/jm1016285
BindingDB Entry DOI: 10.7270/Q2416XD1
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080876
PNG
(CHEMBL3421678)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(Br)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45BrN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/an/an/a 0.300n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50080875
PNG
(CHEMBL3421677)
Show SMILES CC(=O)N[C@H]1Cc2c(CN([C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)C1=O)[nH]c1ccccc21 |r|
Show InChI InChI=1/C40H45FN10O5/c1-22(52)47-33-19-28-27-8-3-5-10-30(27)48-34(28)21-51(39(33)56)35(17-23-12-14-25(41)15-13-23)38(55)49-31(11-6-16-45-40(43)44)37(54)50-32(36(42)53)18-24-20-46-29-9-4-2-7-26(24)29/h2-5,7-10,12-15,20,31-33,35,46,48H,6,11,16-19,21H2,1H3,(H2,42,53)(H,47,52)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33-,35+/s2
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n/an/an/an/a 13n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter


ACS Med Chem Lett 6: 192-7 (2015)


Article DOI: 10.1021/ml500436s
BindingDB Entry DOI: 10.7270/Q24B330P
More data for this
Ligand-Target Pair
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