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Compile Data Set for Download or QSAR

Found 101 hits with Last Name = 'van der poorten' and Initial = 'o'   
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))
BDBM50070376
PNG
(CHEMBL3408518)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H48F6N8O5/c1-22-13-29(55)14-23(2)30(22)19-31(47)35(57)51-32(9-6-11-50-38(48)49)36(58)52-33-17-25-7-4-5-8-26(25)21-54(37(33)59)12-10-34(56)53(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,55H,6,9-12,17,19-21,47H2,1-3H3,(H,51,57)(H,52,58)(H4,48,49,50)/t31-,32+,33-/s2
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0.0800n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070377
PNG
(CHEMBL3408519)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H50N8O5/c1-24-18-29(47)19-25(2)30(24)21-31(39)35(49)43-32(14-9-16-42-38(40)41)36(50)44-33-20-27-12-7-8-13-28(27)23-46(37(33)51)17-15-34(48)45(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,47H,9,14-17,20-23,39H2,1-3H3,(H,43,49)(H,44,50)(H4,40,41,42)/t31-,32+,33-/s2
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0.0800n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070380
PNG
(CHEMBL3408522)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C37H48N8O5/c1-23-16-28(46)17-24(2)29(23)19-30(38)34(48)42-31(14-9-15-41-37(39)40)35(49)43-32-18-26-12-7-8-13-27(26)21-45(36(32)50)22-33(47)44(3)20-25-10-5-4-6-11-25/h4-8,10-13,16-17,30-32,46H,9,14-15,18-22,38H2,1-3H3,(H,42,48)(H,43,49)(H4,39,40,41)/t30-,31+,32-/s2
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0.0900n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070385
PNG
(CHEMBL3408736)
Show SMILES CN(CC(=O)N(C)Cc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)Cc1c(C)cc(O)cc1C
Show InChI InChI=1/C37H50N8O5/c1-24-18-28(46)19-25(2)29(24)21-30(38)34(48)42-31(16-11-17-41-37(39)40)35(49)43-32(20-26-12-7-5-8-13-26)36(50)45(4)23-33(47)44(3)22-27-14-9-6-10-15-27/h5-10,12-15,18-19,30-32,46H,11,16-17,20-23,38H2,1-4H3,(H,42,48)(H,43,49)(H4,39,40,41)
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0.100n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070381
PNG
(CHEMBL3408730)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C36H46N8O5/c1-22-15-27(45)16-23(2)28(22)18-29(37)33(47)42-30(13-8-14-40-36(38)39)34(48)43-31-17-25-11-6-7-12-26(25)20-44(35(31)49)21-32(46)41-19-24-9-4-3-5-10-24/h3-7,9-12,15-16,29-31,45H,8,13-14,17-21,37H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H4,38,39,40)/t29-,30+,31-/s2
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0.140n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
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 rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070377
PNG
(CHEMBL3408519)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H50N8O5/c1-24-18-29(47)19-25(2)30(24)21-31(39)35(49)43-32(14-9-16-42-38(40)41)36(50)44-33-20-27-12-7-8-13-28(27)23-46(37(33)51)17-15-34(48)45(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,47H,9,14-17,20-23,39H2,1-3H3,(H,43,49)(H,44,50)(H4,40,41,42)/t31-,32+,33-/s2
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0.280n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070379
PNG
(CHEMBL3408521)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H49N7O6/c1-24-18-29(46)19-25(2)30(24)21-31(39)35(48)42-32(14-9-16-41-38(40)51)36(49)43-33-20-27-12-7-8-13-28(27)23-45(37(33)50)17-15-34(47)44(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,46H,9,14-17,20-23,39H2,1-3H3,(H,42,48)(H,43,49)(H3,40,41,51)/t31-,32+,33-/s2
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0.280n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070378
PNG
(CHEMBL3408520)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H47F6N7O6/c1-22-13-29(54)14-23(2)30(22)19-31(47)35(56)50-32(9-6-11-49-38(48)59)36(57)51-33-17-25-7-4-5-8-26(25)21-53(37(33)58)12-10-34(55)52(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,54H,6,9-12,17,19-21,47H2,1-3H3,(H,50,56)(H,51,57)(H3,48,49,59)/t31-,32+,33-/s2
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0.370n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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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0.420n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070379
PNG
(CHEMBL3408521)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H49N7O6/c1-24-18-29(46)19-25(2)30(24)21-31(39)35(48)42-32(14-9-16-41-38(40)51)36(49)43-33-20-27-12-7-8-13-28(27)23-45(37(33)50)17-15-34(47)44(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,46H,9,14-17,20-23,39H2,1-3H3,(H,42,48)(H,43,49)(H3,40,41,51)/t31-,32+,33-/s2
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0.480n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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 NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070378
PNG
(CHEMBL3408520)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H47F6N7O6/c1-22-13-29(54)14-23(2)30(22)19-31(47)35(56)50-32(9-6-11-49-38(48)59)36(57)51-33-17-25-7-4-5-8-26(25)21-53(37(33)58)12-10-34(55)52(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,54H,6,9-12,17,19-21,47H2,1-3H3,(H,50,56)(H,51,57)(H3,48,49,59)/t31-,32+,33-/s2
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0.550n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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 rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070384
PNG
(CHEMBL3408735)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)Cc1c(C)cc(O)cc1C
Show InChI InChI=1/C39H48F6N8O5/c1-22-13-28(54)14-23(2)29(22)19-30(46)34(56)50-31(11-8-12-49-37(47)48)35(57)51-32(17-24-9-6-5-7-10-24)36(58)53(4)21-33(55)52(3)20-25-15-26(38(40,41)42)18-27(16-25)39(43,44)45/h5-7,9-10,13-16,18,30-32,54H,8,11-12,17,19-21,46H2,1-4H3,(H,50,56)(H,51,57)(H4,47,48,49)
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0.620n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070381
PNG
(CHEMBL3408730)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C36H46N8O5/c1-22-15-27(45)16-23(2)28(22)18-29(37)33(47)42-30(13-8-14-40-36(38)39)34(48)43-31-17-25-11-6-7-12-26(25)20-44(35(31)49)21-32(46)41-19-24-9-4-3-5-10-24/h3-7,9-12,15-16,29-31,45H,8,13-14,17-21,37H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H4,38,39,40)/t29-,30+,31-/s2
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0.620n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50070386
PNG
(CHEMBL3408737)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(N)=O)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C30H42N8O5/c1-17-12-21(39)13-18(2)22(17)15-23(31)27(41)36-24(8-5-10-35-30(33)34)28(42)37-25-14-19-6-3-4-7-20(19)16-38(29(25)43)11-9-26(32)40/h3-4,6-7,12-13,23-25,39H,5,8-11,14-16,31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t23-,24+,25-/s2
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1.30n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat brain MOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070384
PNG
(CHEMBL3408735)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)Cc1c(C)cc(O)cc1C
Show InChI InChI=1/C39H48F6N8O5/c1-22-13-28(54)14-23(2)29(22)19-30(46)34(56)50-31(11-8-12-49-37(47)48)35(57)51-32(17-24-9-6-5-7-10-24)36(58)53(4)21-33(55)52(3)20-25-15-26(38(40,41)42)18-27(16-25)39(43,44)45/h5-7,9-10,13-16,18,30-32,54H,8,11-12,17,19-21,46H2,1-4H3,(H,50,56)(H,51,57)(H4,47,48,49)
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1.70n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070376
PNG
(CHEMBL3408518)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H48F6N8O5/c1-22-13-29(55)14-23(2)30(22)19-31(47)35(57)51-32(9-6-11-50-38(48)49)36(58)52-33-17-25-7-4-5-8-26(25)21-54(37(33)59)12-10-34(56)53(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,55H,6,9-12,17,19-21,47H2,1-3H3,(H,51,57)(H,52,58)(H4,48,49,50)/t31-,32+,33-/s2
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2.10n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070380
PNG
(CHEMBL3408522)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C37H48N8O5/c1-23-16-28(46)17-24(2)29(23)19-30(38)34(48)42-31(14-9-15-41-37(39)40)35(49)43-32-18-26-12-7-8-13-27(26)21-45(36(32)50)22-33(47)44(3)20-25-10-5-4-6-11-25/h4-8,10-13,16-17,30-32,46H,9,14-15,18-22,38H2,1-3H3,(H,42,48)(H,43,49)(H4,39,40,41)/t30-,31+,32-/s2
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2.40n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070385
PNG
(CHEMBL3408736)
Show SMILES CN(CC(=O)N(C)Cc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)Cc1c(C)cc(O)cc1C
Show InChI InChI=1/C37H50N8O5/c1-24-18-28(46)19-25(2)29(24)21-30(38)34(48)42-31(16-11-17-41-37(39)40)35(49)43-32(20-26-12-7-5-8-13-26)36(50)45(4)23-33(47)44(3)22-27-14-9-6-10-15-27/h5-10,12-15,18-19,30-32,46H,11,16-17,20-23,38H2,1-4H3,(H,42,48)(H,43,49)(H4,39,40,41)
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4.40n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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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10n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070377
PNG
(CHEMBL3408519)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H50N8O5/c1-24-18-29(47)19-25(2)30(24)21-31(39)35(49)43-32(14-9-16-42-38(40)41)36(50)44-33-20-27-12-7-8-13-28(27)23-46(37(33)51)17-15-34(48)45(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,47H,9,14-17,20-23,39H2,1-3H3,(H,43,49)(H,44,50)(H4,40,41,42)/t31-,32+,33-/s2
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13n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50070386
PNG
(CHEMBL3408737)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(N)=O)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C30H42N8O5/c1-17-12-21(39)13-18(2)22(17)15-23(31)27(41)36-24(8-5-10-35-30(33)34)28(42)37-25-14-19-6-3-4-7-20(19)16-38(29(25)43)11-9-26(32)40/h3-4,6-7,12-13,23-25,39H,5,8-11,14-16,31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t23-,24+,25-/s2
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17n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from rat brain DOR after 2 hrs


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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 NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070378
PNG
(CHEMBL3408520)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H47F6N7O6/c1-22-13-29(54)14-23(2)30(22)19-31(47)35(56)50-32(9-6-11-49-38(48)59)36(57)51-33-17-25-7-4-5-8-26(25)21-53(37(33)58)12-10-34(55)52(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,54H,6,9-12,17,19-21,47H2,1-3H3,(H,50,56)(H,51,57)(H3,48,49,59)/t31-,32+,33-/s2
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35n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070382
PNG
(CHEMBL3408731)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)N(CC(C)C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C42H52F6N8O5/c1-23(2)19-55(20-26-14-29(41(43,44)45)17-30(15-26)42(46,47)48)36(58)22-56-21-28-9-6-5-8-27(28)16-35(39(56)61)54-38(60)34(10-7-11-52-40(50)51)53-37(59)33(49)18-32-24(3)12-31(57)13-25(32)4/h5-6,8-9,12-15,17,23,33-35,57H,7,10-11,16,18-22,49H2,1-4H3,(H,53,59)(H,54,60)(H4,50,51,52)/t33-,34+,35-/s2
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35n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070376
PNG
(CHEMBL3408518)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H48F6N8O5/c1-22-13-29(55)14-23(2)30(22)19-31(47)35(57)51-32(9-6-11-50-38(48)49)36(58)52-33-17-25-7-4-5-8-26(25)21-54(37(33)59)12-10-34(56)53(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,55H,6,9-12,17,19-21,47H2,1-3H3,(H,51,57)(H,52,58)(H4,48,49,50)/t31-,32+,33-/s2
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60n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070388
PNG
(CHEMBL3408734)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(CC(C)C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C41H56N8O5/c1-26(2)23-49(24-29-11-6-5-7-12-29)37(51)16-18-48-25-31-14-9-8-13-30(31)21-36(40(48)54)47-39(53)35(15-10-17-45-41(43)44)46-38(52)34(42)22-33-27(3)19-32(50)20-28(33)4/h5-9,11-14,19-20,26,34-36,50H,10,15-18,21-25,42H2,1-4H3,(H,46,52)(H,47,53)(H4,43,44,45)/t34-,35+,36-/s2
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308n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070384
PNG
(CHEMBL3408735)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)Cc1c(C)cc(O)cc1C
Show InChI InChI=1/C39H48F6N8O5/c1-22-13-28(54)14-23(2)29(22)19-30(46)34(56)50-31(11-8-12-49-37(47)48)35(57)51-32(17-24-9-6-5-7-10-24)36(58)53(4)21-33(55)52(3)20-25-15-26(38(40,41)42)18-27(16-25)39(43,44)45/h5-7,9-10,13-16,18,30-32,54H,8,11-12,17,19-21,46H2,1-4H3,(H,50,56)(H,51,57)(H4,47,48,49)
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734n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070387
PNG
(CHEMBL3408733)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(CC(C)C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C43H54F6N8O5/c1-24(2)21-57(22-27-16-30(42(44,45)46)19-31(17-27)43(47,48)49)37(59)11-13-56-23-29-9-6-5-8-28(29)18-36(40(56)62)55-39(61)35(10-7-12-53-41(51)52)54-38(60)34(50)20-33-25(3)14-32(58)15-26(33)4/h5-6,8-9,14-17,19,24,34-36,58H,7,10-13,18,20-23,50H2,1-4H3,(H,54,60)(H,55,61)(H4,51,52,53)/t34-,35+,36-/s2
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743n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070383
PNG
(CHEMBL3408732)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)N(CC(C)C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H54N8O5/c1-25(2)21-47(22-28-11-6-5-7-12-28)36(50)24-48-23-30-14-9-8-13-29(30)19-35(39(48)53)46-38(52)34(15-10-16-44-40(42)43)45-37(51)33(41)20-32-26(3)17-31(49)18-27(32)4/h5-9,11-14,17-18,25,33-35,49H,10,15-16,19-24,41H2,1-4H3,(H,45,51)(H,46,52)(H4,42,43,44)/t33-,34+,35-/s2
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1.02E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070380
PNG
(CHEMBL3408522)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C37H48N8O5/c1-23-16-28(46)17-24(2)29(23)19-30(38)34(48)42-31(14-9-15-41-37(39)40)35(49)43-32-18-26-12-7-8-13-27(26)21-45(36(32)50)22-33(47)44(3)20-25-10-5-4-6-11-25/h4-8,10-13,16-17,30-32,46H,9,14-15,18-22,38H2,1-3H3,(H,42,48)(H,43,49)(H4,39,40,41)/t30-,31+,32-/s2
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1.53E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070379
PNG
(CHEMBL3408521)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H49N7O6/c1-24-18-29(46)19-25(2)30(24)21-31(39)35(48)42-32(14-9-16-41-38(40)51)36(49)43-33-20-27-12-7-8-13-28(27)23-45(37(33)50)17-15-34(47)44(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,46H,9,14-17,20-23,39H2,1-3H3,(H,42,48)(H,43,49)(H3,40,41,51)/t31-,32+,33-/s2
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3.00E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070381
PNG
(CHEMBL3408730)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C36H46N8O5/c1-22-15-27(45)16-23(2)28(22)18-29(37)33(47)42-30(13-8-14-40-36(38)39)34(48)43-31-17-25-11-6-7-12-26(25)20-44(35(31)49)21-32(46)41-19-24-9-4-3-5-10-24/h3-7,9-12,15-16,29-31,45H,8,13-14,17-21,37H2,1-2H3,(H,41,46)(H,42,47)(H,43,48)(H4,38,39,40)/t29-,30+,31-/s2
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6.19E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50070385
PNG
(CHEMBL3408736)
Show SMILES CN(CC(=O)N(C)Cc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)Cc1c(C)cc(O)cc1C
Show InChI InChI=1/C37H50N8O5/c1-24-18-28(46)19-25(2)29(24)21-30(38)34(48)42-31(16-11-17-41-37(39)40)35(49)43-32(20-26-12-7-5-8-13-26)36(50)45(4)23-33(47)44(3)22-27-14-9-6-10-15-27/h5-10,12-15,18-19,30-32,46H,11,16-17,20-23,38H2,1-4H3,(H,42,48)(H,43,49)(H4,39,40,41)
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1.61E+4n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


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


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50070386
PNG
(CHEMBL3408737)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(N)=O)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C30H42N8O5/c1-17-12-21(39)13-18(2)22(17)15-23(31)27(41)36-24(8-5-10-35-30(33)34)28(42)37-25-14-19-6-3-4-7-20(19)16-38(29(25)43)11-9-26(32)40/h3-4,6-7,12-13,23-25,39H,5,8-11,14-16,31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t23-,24+,25-/s2
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n/an/a 0.240n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of DOR in mouse vas deferens


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
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
Activation of MOR in guinea pig ileum


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50070379
PNG
(CHEMBL3408521)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H49N7O6/c1-24-18-29(46)19-25(2)30(24)21-31(39)35(48)42-32(14-9-16-41-38(40)51)36(49)43-33-20-27-12-7-8-13-28(27)23-45(37(33)50)17-15-34(47)44(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,46H,9,14-17,20-23,39H2,1-3H3,(H,42,48)(H,43,49)(H3,40,41,51)/t31-,32+,33-/s2
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n/an/a 0.330n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of DOR in mouse vas deferens


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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
Activation of DOR in mouse vas deferens


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50070386
PNG
(CHEMBL3408737)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(N)=O)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C30H42N8O5/c1-17-12-21(39)13-18(2)22(17)15-23(31)27(41)36-24(8-5-10-35-30(33)34)28(42)37-25-14-19-6-3-4-7-20(19)16-38(29(25)43)11-9-26(32)40/h3-4,6-7,12-13,23-25,39H,5,8-11,14-16,31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t23-,24+,25-/s2
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n/an/a 0.800n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of MOR in guinea pig ileum


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50070379
PNG
(CHEMBL3408521)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H49N7O6/c1-24-18-29(46)19-25(2)30(24)21-31(39)35(48)42-32(14-9-16-41-38(40)51)36(49)43-33-20-27-12-7-8-13-28(27)23-45(37(33)50)17-15-34(47)44(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,46H,9,14-17,20-23,39H2,1-3H3,(H,42,48)(H,43,49)(H3,40,41,51)/t31-,32+,33-/s2
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n/an/a 0.960n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of MOR in guinea pig ileum


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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
Delta-type opioid receptor


(MOUSE)
BDBM50070378
PNG
(CHEMBL3408520)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H47F6N7O6/c1-22-13-29(54)14-23(2)30(22)19-31(47)35(56)50-32(9-6-11-49-38(48)59)36(57)51-33-17-25-7-4-5-8-26(25)21-53(37(33)58)12-10-34(55)52(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,54H,6,9-12,17,19-21,47H2,1-3H3,(H,50,56)(H,51,57)(H3,48,49,59)/t31-,32+,33-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of DOR in mouse vas deferens


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50070377
PNG
(CHEMBL3408519)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H50N8O5/c1-24-18-29(47)19-25(2)30(24)21-31(39)35(49)43-32(14-9-16-42-38(40)41)36(50)44-33-20-27-12-7-8-13-28(27)23-46(37(33)51)17-15-34(48)45(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,47H,9,14-17,20-23,39H2,1-3H3,(H,43,49)(H,44,50)(H4,40,41,42)/t31-,32+,33-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of MOR in guinea pig ileum


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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
Mu-type opioid receptor


(GUINEA PIG)
BDBM50070378
PNG
(CHEMBL3408520)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C40H47F6N7O6/c1-22-13-29(54)14-23(2)30(22)19-31(47)35(56)50-32(9-6-11-49-38(48)59)36(57)51-33-17-25-7-4-5-8-26(25)21-53(37(33)58)12-10-34(55)52(3)20-24-15-27(39(41,42)43)18-28(16-24)40(44,45)46/h4-5,7-8,13-16,18,31-33,54H,6,9-12,17,19-21,47H2,1-3H3,(H,50,56)(H,51,57)(H3,48,49,59)/t31-,32+,33-/s2
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Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of MOR in guinea pig ileum


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50070377
PNG
(CHEMBL3408519)
Show SMILES [H][C@@]1(Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1/C38H50N8O5/c1-24-18-29(47)19-25(2)30(24)21-31(39)35(49)43-32(14-9-16-42-38(40)41)36(50)44-33-20-27-12-7-8-13-28(27)23-46(37(33)51)17-15-34(48)45(3)22-26-10-5-4-6-11-26/h4-8,10-13,18-19,31-33,47H,9,14-17,20-23,39H2,1-3H3,(H,43,49)(H,44,50)(H4,40,41,42)/t31-,32+,33-/s2
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n/an/a 2.20n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of DOR in mouse vas deferens


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50070384
PNG
(CHEMBL3408735)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)Cc1c(C)cc(O)cc1C
Show InChI InChI=1/C39H48F6N8O5/c1-22-13-28(54)14-23(2)29(22)19-30(46)34(56)50-31(11-8-12-49-37(47)48)35(57)51-32(17-24-9-6-5-7-10-24)36(58)53(4)21-33(55)52(3)20-25-15-26(38(40,41)42)18-27(16-25)39(43,44)45/h5-7,9-10,13-16,18,30-32,54H,8,11-12,17,19-21,46H2,1-4H3,(H,50,56)(H,51,57)(H4,47,48,49)
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n/an/a 2.30n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Activation of DOR in mouse vas deferens


Eur J Med Chem 92: 64-77 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.033
BindingDB Entry DOI: 10.7270/Q2M90BCC
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
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