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Compile Data Set for Download or QSAR

Found 1212 hits with Last Name = 'de nanteuil' and Initial = 'g'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/s2
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0.0794n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Binding affinity to NK1 receptor (unknown origin)


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50291261
PNG
((S)-(+)-N-((3-[1-Benzoyl-3-(3,4-dichlorophenyl)pip...)
Show SMILES CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
Show InChI InChI=1/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/s2
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0.200n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor (unknown origin)


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50445820
PNG
(CHEMBL3104783)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)[C@@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C31H31Cl3FN3O3/c1-36(19-20-3-6-22(32)7-4-20)29(39)24(21-5-9-26(33)27(34)17-21)11-14-38-15-12-31(13-16-38)25-18-23(35)8-10-28(25)37(2)30(40)41-31/h3-10,17-18,24H,11-16,19H2,1-2H3/t24-/s2
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0.398n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50445819
PNG
(CHEMBL3104785)
Show SMILES CCCN(C1CCN(CCC(C)(C(=O)N[C@@H](CO)c2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1)C(C)=O
Show InChI InChI=1/C29H38Cl2FN3O3/c1-4-14-35(20(2)37)24-11-15-34(16-12-24)17-13-29(3,22-7-10-25(30)26(31)18-22)28(38)33-27(19-36)21-5-8-23(32)9-6-21/h5-10,18,24,27,36H,4,11-17,19H2,1-3H3,(H,33,38)/t27-,29?/s2
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0.501n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50051293
PNG
((S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinol...)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/s2
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2n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I][MePhe7]neurokinin B from human NK3 receptor expressed in CHO cells


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020120
PNG
(CHEMBL3288169)
Show SMILES OC(=O)C(F)(F)F.CN([C@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C36H42Cl2FN5O4.C2HF3O2/c1-35(25-9-11-28(37)29(38)22-25,33(46)42(2)31(32(45)41-17-16-40)21-24-7-5-4-6-8-24)13-18-44-19-14-36(15-20-44)27-23-26(39)10-12-30(27)43(3)34(47)48-36;3-2(4,5)1(6)7/h4-12,22-23,31H,13-21,40H2,1-3H3,(H,41,45);(H,6,7)/t31-,35-;/s2
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2.5n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020118
PNG
(CHEMBL3288167)
Show SMILES CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H39Cl2FN4O5/c1-34(24-8-10-27(36)28(37)21-24,32(45)40-29(31(44)39-15-19-43)20-23-6-4-3-5-7-23)12-16-42-17-13-35(14-18-42)26-22-25(38)9-11-30(26)41(2)33(46)47-35/h3-11,21-22,29,43H,12-20H2,1-2H3,(H,39,44)(H,40,45)/t29-,34-/s2
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2.5n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020127
PNG
(CHEMBL3288170)
Show SMILES OC(=O)C(F)(F)F.CN([C@H](Cc1ccccc1)C(=O)NCCCN)C(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C37H44Cl2FN5O4.C2HF3O2/c1-36(26-10-12-29(38)30(39)23-26,34(47)43(2)32(33(46)42-18-7-17-41)22-25-8-5-4-6-9-25)14-19-45-20-15-37(16-21-45)28-24-27(40)11-13-31(28)44(3)35(48)49-37;3-2(4,5)1(6)7/h4-6,8-13,23-24,32H,7,14-22,41H2,1-3H3,(H,42,46);(H,6,7)/t32-,36-;/s2
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4n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020120
PNG
(CHEMBL3288169)
Show SMILES OC(=O)C(F)(F)F.CN([C@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C36H42Cl2FN5O4.C2HF3O2/c1-35(25-9-11-28(37)29(38)22-25,33(46)42(2)31(32(45)41-17-16-40)21-24-7-5-4-6-8-24)13-18-44-19-14-36(15-20-44)27-23-26(39)10-12-30(27)43(3)34(47)48-36;3-2(4,5)1(6)7/h4-12,22-23,31H,13-21,40H2,1-3H3,(H,41,45);(H,6,7)/t31-,35-;/s2
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7.90n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445808
PNG
(CHEMBL3104784)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC(F)(F)C[C@H]1CO
Show InChI InChI=1/C30H28F9N3O2/c1-16-7-20(31)5-6-22(16)23-11-25(42-15-28(32,33)12-21(42)14-43)40-13-24(23)41(4)26(44)27(2,3)17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-11,13,21,43H,12,14-15H2,1-4H3/t21-/s2
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13n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Binding affinity to NK1 receptor (unknown origin)


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445808
PNG
(CHEMBL3104784)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC(F)(F)C[C@H]1CO
Show InChI InChI=1/C30H28F9N3O2/c1-16-7-20(31)5-6-22(16)23-11-25(42-15-28(32,33)12-21(42)14-43)40-13-24(23)41(4)26(44)27(2,3)17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-11,13,21,43H,12,14-15H2,1-4H3/t21-/s2
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13n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020119
PNG
(CHEMBL3288168)
Show SMILES CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C36H41Cl2FN4O5/c1-35(25-9-11-28(37)29(38)22-25,33(46)41-30(32(45)40-16-20-44)21-24-7-4-3-5-8-24)13-6-17-43-18-14-36(15-19-43)27-23-26(39)10-12-31(27)42(2)34(47)48-36/h3-5,7-12,22-23,30,44H,6,13-21H2,1-2H3,(H,40,45)(H,41,46)/t30-,35-/s2
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16n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445809
PNG
(CHEMBL3104786)
Show SMILES CN([C@H](C(=O)NCCN1CCOCC1)c1ccccc1)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)35(3)22(18-7-5-4-6-8-18)23(37)34-9-10-36-11-13-39-14-12-36/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,37)/t22-/s2
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16n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020112
PNG
(CHEMBL3288165)
Show SMILES OC(=O)C(F)(F)F.CNCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C36H42Cl2FN5O4.C2HF3O2/c1-35(25-9-11-28(37)29(38)22-25,33(46)42-30(32(45)41-17-16-40-2)21-24-7-5-4-6-8-24)13-18-44-19-14-36(15-20-44)27-23-26(39)10-12-31(27)43(3)34(47)48-36;3-2(4,5)1(6)7/h4-12,22-23,30,40H,13-21H2,1-3H3,(H,41,45)(H,42,46);(H,6,7)/t30-,35-;/s2
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16n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020094
PNG
(CHEMBL3288161)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-34(24-8-10-27(36)28(37)21-24,32(45)41-29(31(44)40-16-15-39)20-23-6-4-3-5-7-23)12-17-43-18-13-35(14-19-43)26-22-25(38)9-11-30(26)42(2)33(46)47-35;/h3-11,21-22,29H,12-20,39H2,1-2H3,(H,40,44)(H,41,45);1H/t29-,34-;/s2
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20n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020112
PNG
(CHEMBL3288165)
Show SMILES OC(=O)C(F)(F)F.CNCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C36H42Cl2FN5O4.C2HF3O2/c1-35(25-9-11-28(37)29(38)22-25,33(46)42-30(32(45)41-17-16-40-2)21-24-7-5-4-6-8-24)13-18-44-19-14-36(15-20-44)27-23-26(39)10-12-31(27)43(3)34(47)48-36;3-2(4,5)1(6)7/h4-12,22-23,30,40H,13-21H2,1-3H3,(H,41,45)(H,42,46);(H,6,7)/t30-,35-;/s2
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20n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020117
PNG
(CHEMBL3288166)
Show SMILES CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C38H46Cl2FN5O4/c1-37(27-11-13-30(39)31(40)24-27,35(48)43-32(23-26-9-6-5-7-10-26)34(47)42-18-22-44(2)3)15-8-19-46-20-16-38(17-21-46)29-25-28(41)12-14-33(29)45(4)36(49)50-38/h5-7,9-14,24-25,32H,8,15-23H2,1-4H3,(H,42,47)(H,43,48)/t32-,37-/s2
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20n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020127
PNG
(CHEMBL3288170)
Show SMILES OC(=O)C(F)(F)F.CN([C@H](Cc1ccccc1)C(=O)NCCCN)C(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C37H44Cl2FN5O4.C2HF3O2/c1-36(26-10-12-29(38)30(39)23-26,34(47)43(2)32(33(46)42-18-7-17-41)22-25-8-5-4-6-9-25)14-19-45-20-15-37(16-21-45)28-24-27(40)11-13-31(28)44(3)35(48)49-37;3-2(4,5)1(6)7/h4-6,8-13,23-24,32H,7,14-22,41H2,1-3H3,(H,42,46);(H,6,7)/t32-,36-;/s2
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25n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020114
PNG
(CHEMBL3286415)
Show SMILES CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C37H44Cl2FN5O4/c1-36(26-10-12-29(38)30(39)23-26,34(47)42-31(22-25-8-6-5-7-9-25)33(46)41-17-21-43(2)3)14-18-45-19-15-37(16-20-45)28-24-27(40)11-13-32(28)44(4)35(48)49-37/h5-13,23-24,31H,14-22H2,1-4H3,(H,41,46)(H,42,47)/t31-,36-/s2
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32n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020118
PNG
(CHEMBL3288167)
Show SMILES CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H39Cl2FN4O5/c1-34(24-8-10-27(36)28(37)21-24,32(45)40-29(31(44)39-15-19-43)20-23-6-4-3-5-7-23)12-16-42-17-13-35(14-18-42)26-22-25(38)9-11-30(26)41(2)33(46)47-35/h3-11,21-22,29,43H,12-20H2,1-2H3,(H,39,44)(H,40,45)/t29-,34-/s2
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32n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020114
PNG
(CHEMBL3286415)
Show SMILES CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C37H44Cl2FN5O4/c1-36(26-10-12-29(38)30(39)23-26,34(47)42-31(22-25-8-6-5-7-9-25)33(46)41-17-21-43(2)3)14-18-45-19-15-37(16-20-45)28-24-27(40)11-13-32(28)44(4)35(48)49-37/h5-13,23-24,31H,14-22H2,1-4H3,(H,41,46)(H,42,47)/t31-,36-/s2
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40n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020096
PNG
(CHEMBL3288163)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C34H38Cl2FN5O4.ClH/c1-33(23-8-10-26(35)27(36)20-23,31(44)40-29(30(43)39-16-15-38)22-6-4-3-5-7-22)12-17-42-18-13-34(14-19-42)25-21-24(37)9-11-28(25)41(2)32(45)46-34;/h3-11,20-21,29H,12-19,38H2,1-2H3,(H,39,43)(H,40,44);1H/t29-,33+;/s2
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40n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020088
PNG
(CHEMBL3288155)
Show SMILES Cl.CN([C@@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@H](CCCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C36H42Cl2FN5O4.ClH/c1-42(32(33(45)41-17-16-40)21-24-7-4-3-5-8-24)34(46)27(25-10-12-29(37)30(38)22-25)9-6-18-44-19-14-36(15-20-44)28-23-26(39)11-13-31(28)43(2)35(47)48-36;/h3-5,7-8,10-13,22-23,27,32H,6,9,14-21,40H2,1-2H3,(H,41,45);1H/t27-,32+;/s2
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50n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020094
PNG
(CHEMBL3288161)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-34(24-8-10-27(36)28(37)21-24,32(45)41-29(31(44)40-16-15-39)20-23-6-4-3-5-7-23)12-17-43-18-13-35(14-19-43)26-22-25(38)9-11-30(26)42(2)33(46)47-35;/h3-11,21-22,29H,12-20,39H2,1-2H3,(H,40,44)(H,41,45);1H/t29-,34-;/s2
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50n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020095
PNG
(CHEMBL3288162)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C36H42Cl2FN5O4.C2HF3O2/c1-35(25-9-11-28(37)29(38)22-25,33(46)42-30(32(45)41-17-16-40)21-24-7-4-3-5-8-24)13-6-18-44-19-14-36(15-20-44)27-23-26(39)10-12-31(27)43(2)34(47)48-36;3-2(4,5)1(6)7/h3-5,7-12,22-23,30H,6,13-21,40H2,1-2H3,(H,41,45)(H,42,46);(H,6,7)/t30-,35-;/s2
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63n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020091
PNG
(CHEMBL3288158)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-34(24-8-10-27(36)28(37)21-24,32(45)41-29(31(44)40-16-15-39)20-23-6-4-3-5-7-23)12-17-43-18-13-35(14-19-43)26-22-25(38)9-11-30(26)42(2)33(46)47-35;/h3-11,21-22,29H,12-20,39H2,1-2H3,(H,40,44)(H,41,45);1H/t29-,34+;/s2
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63n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50445808
PNG
(CHEMBL3104784)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC(F)(F)C[C@H]1CO
Show InChI InChI=1/C30H28F9N3O2/c1-16-7-20(31)5-6-22(16)23-11-25(42-15-28(32,33)12-21(42)14-43)40-13-24(23)41(4)26(44)27(2,3)17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-11,13,21,43H,12,14-15H2,1-4H3/t21-/s2
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72n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor (unknown origin)


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445807
PNG
(CHEMBL3104778)
Show SMILES CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1/C27H31F6N3O3/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(38)34-22(18-7-5-4-6-8-18)23(37)35(3)9-10-36-11-13-39-14-12-36/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,38)/t22-/s2
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79n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50445808
PNG
(CHEMBL3104784)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC(F)(F)C[C@H]1CO
Show InChI InChI=1/C30H28F9N3O2/c1-16-7-20(31)5-6-22(16)23-11-25(42-15-28(32,33)12-21(42)14-43)40-13-24(23)41(4)26(44)27(2,3)17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-11,13,21,43H,12,14-15H2,1-4H3/t21-/s2
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79n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445806
PNG
(CHEMBL3104782)
Show SMILES CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C26H29F6N3O3/c1-24(2,18-14-19(25(27,28)29)16-20(15-18)26(30,31)32)23(37)34-21(17-6-4-3-5-7-17)22(36)33-8-9-35-10-12-38-13-11-35/h3-7,14-16,21H,8-13H2,1-2H3,(H,33,36)(H,34,37)/t21-/s2
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100n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020086
PNG
(CHEMBL3288153)
Show SMILES Cl.CN([C@@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-41(31(32(44)40-16-15-39)20-23-6-4-3-5-7-23)33(45)26(24-8-10-28(36)29(37)21-24)12-17-43-18-13-35(14-19-43)27-22-25(38)9-11-30(27)42(2)34(46)47-35;/h3-11,21-22,26,31H,12-20,39H2,1-2H3,(H,40,44);1H/t26-,31+;/s2
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126n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020119
PNG
(CHEMBL3288168)
Show SMILES CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCO)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C36H41Cl2FN4O5/c1-35(25-9-11-28(37)29(38)22-25,33(46)41-30(32(45)40-16-20-44)21-24-7-4-3-5-8-24)13-6-17-43-18-14-36(15-19-43)27-23-26(39)10-12-31(27)42(2)34(47)48-36/h3-5,7-12,22-23,30,44H,6,13-21H2,1-2H3,(H,40,45)(H,41,46)/t30-,35-/s2
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126n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020091
PNG
(CHEMBL3288158)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-34(24-8-10-27(36)28(37)21-24,32(45)41-29(31(44)40-16-15-39)20-23-6-4-3-5-7-23)12-17-43-18-13-35(14-19-43)26-22-25(38)9-11-30(26)42(2)33(46)47-35;/h3-11,21-22,29H,12-20,39H2,1-2H3,(H,40,44)(H,41,45);1H/t29-,34+;/s2
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126n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020087
PNG
(CHEMBL3288154)
Show SMILES Cl.CN([C@@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-41(31(32(44)40-16-15-39)20-23-6-4-3-5-7-23)33(45)26(24-8-10-28(36)29(37)21-24)12-17-43-18-13-35(14-19-43)27-22-25(38)9-11-30(27)42(2)34(46)47-35;/h3-11,21-22,26,31H,12-20,39H2,1-2H3,(H,40,44);1H/t26-,31-;/s2
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200n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020096
PNG
(CHEMBL3288163)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C34H38Cl2FN5O4.ClH/c1-33(23-8-10-26(35)27(36)20-23,31(44)40-29(30(43)39-16-15-38)22-6-4-3-5-7-22)12-17-42-18-13-34(14-19-42)25-21-24(37)9-11-28(25)41(2)32(45)46-34;/h3-11,20-21,29H,12-19,38H2,1-2H3,(H,39,43)(H,40,44);1H/t29-,33+;/s2
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251n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445805
PNG
(CHEMBL3104774)
Show SMILES CNCCNC(=O)[C@@H](NC(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1/C23H25F6N3O2/c1-21(2,15-11-16(22(24,25)26)13-17(12-15)23(27,28)29)20(34)32-18(14-7-5-4-6-8-14)19(33)31-10-9-30-3/h4-8,11-13,18,30H,9-10H2,1-3H3,(H,31,33)(H,32,34)/t18-/s2
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251n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445804
PNG
(CHEMBL3104780)
Show SMILES CN1CCN(CCNC(=O)[C@@H](NC(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc2)CC1
Show InChI InChI=1/C27H32F6N4O2/c1-25(2,19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)24(39)35-22(18-7-5-4-6-8-18)23(38)34-9-10-37-13-11-36(3)12-14-37/h4-8,15-17,22H,9-14H2,1-3H3,(H,34,38)(H,35,39)/t22-/s2
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251n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445802
PNG
(CHEMBL3104777)
Show SMILES CC(C)(C(=O)N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C24H24F6N2O3/c1-22(2,16-12-17(23(25,26)27)14-18(13-16)24(28,29)30)21(34)31-19(15-6-4-3-5-7-15)20(33)32-8-10-35-11-9-32/h3-7,12-14,19H,8-11H2,1-2H3,(H,31,34)/t19-/s2
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316n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020111
PNG
(CHEMBL3288164)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.C2HF3O2/c1-34(24-9-11-27(36)28(37)21-24,32(45)41-30(31(44)40-17-16-39)23-7-4-3-5-8-23)13-6-18-43-19-14-35(15-20-43)26-22-25(38)10-12-29(26)42(2)33(46)47-35;3-2(4,5)1(6)7/h3-5,7-12,21-22,30H,6,13-20,39H2,1-2H3,(H,40,44)(H,41,45);(H,6,7)/t30-,34+;/s2
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316n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445803
PNG
(CHEMBL3104775)
Show SMILES CC(C)(C(=O)N[C@H](C(=O)NCCN)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C22H23F6N3O2/c1-20(2,14-10-15(21(23,24)25)12-16(11-14)22(26,27)28)19(33)31-17(18(32)30-9-8-29)13-6-4-3-5-7-13/h3-7,10-12,17H,8-9,29H2,1-2H3,(H,30,32)(H,31,33)/t17-/s2
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316n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020092
PNG
(CHEMBL3288159)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-34(24-8-10-27(36)28(37)21-24,32(45)41-29(31(44)40-16-15-39)20-23-6-4-3-5-7-23)12-17-43-18-13-35(14-19-43)26-22-25(38)9-11-30(26)42(2)33(46)47-35;/h3-11,21-22,29H,12-20,39H2,1-2H3,(H,40,44)(H,41,45);1H/t29-,34-;/s2
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398n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020089
PNG
(CHEMBL3288156)
Show SMILES Cl.CN([C@@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@@H](CCCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C36H42Cl2FN5O4.ClH/c1-42(32(33(45)41-17-16-40)21-24-7-4-3-5-8-24)34(46)27(25-10-12-29(37)30(38)22-25)9-6-18-44-19-14-36(15-20-44)28-23-26(39)11-13-31(28)43(2)35(47)48-36;/h3-5,7-8,10-13,22-23,27,32H,6,9,14-21,40H2,1-2H3,(H,41,45);1H/t27-,32-;/s2
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398n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020090
PNG
(CHEMBL3288157)
Show SMILES Cl.CN([C@H](C(=O)NCCN)c1ccccc1)C(=O)[C@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C34H38Cl2FN5O4.ClH/c1-40-29-11-9-24(37)21-26(29)34(46-33(40)45)13-18-42(19-14-34)17-12-25(23-8-10-27(35)28(36)20-23)32(44)41(2)30(31(43)39-16-15-38)22-6-4-3-5-7-22;/h3-11,20-21,25,30H,12-19,38H2,1-2H3,(H,39,43);1H/t25-,30+;/s2
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631n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50020093
PNG
(CHEMBL3288160)
Show SMILES Cl.CN1C(=O)OC2(CCN(CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-34(24-8-10-27(36)28(37)21-24,32(45)41-29(31(44)40-16-15-39)20-23-6-4-3-5-7-23)12-17-43-18-13-35(14-19-43)26-22-25(38)9-11-30(26)42(2)33(46)47-35;/h3-11,21-22,29H,12-20,39H2,1-2H3,(H,40,44)(H,41,45);1H/t29-,34+;/s2
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631n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-substance P from human NK1 receptor expressed in human U373MG cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50445818
PNG
(CHEMBL3104773)
Show SMILES FC(F)(F)c1cc(CC(=O)N[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1/C24H25F6N3O3/c25-23(26,27)18-12-16(13-19(15-18)24(28,29)30)14-20(34)32-21(17-4-2-1-3-5-17)22(35)31-6-7-33-8-10-36-11-9-33/h1-5,12-13,15,21H,6-11,14H2,(H,31,35)(H,32,34)/t21-/s2
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794n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020111
PNG
(CHEMBL3288164)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12
Show InChI InChI=1/C35H40Cl2FN5O4.C2HF3O2/c1-34(24-9-11-27(36)28(37)21-24,32(45)41-30(31(44)40-17-16-39)23-7-4-3-5-8-23)13-6-18-43-19-14-35(15-20-43)26-22-25(38)10-12-29(26)42(2)33(46)47-35;3-2(4,5)1(6)7/h3-5,7-12,21-22,30H,6,13-20,39H2,1-2H3,(H,40,44)(H,41,45);(H,6,7)/t30-,34+;/s2
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794n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50445806
PNG
(CHEMBL3104782)
Show SMILES CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C26H29F6N3O3/c1-24(2,18-14-19(25(27,28)29)16-20(15-18)26(30,31)32)23(37)34-21(17-6-4-3-5-7-17)22(36)33-8-9-35-10-12-38-13-11-35/h3-7,14-16,21H,8-13H2,1-2H3,(H,33,36)(H,34,37)/t21-/s2
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1.00E+3n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor


Bioorg Med Chem Lett 24: 510-4 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.033
BindingDB Entry DOI: 10.7270/Q2KS6T1G
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020117
PNG
(CHEMBL3288166)
Show SMILES CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C38H46Cl2FN5O4/c1-37(27-11-13-30(39)31(40)24-27,35(48)43-32(23-26-9-6-5-7-10-26)34(47)42-18-22-44(2)3)15-8-19-46-20-16-38(17-21-46)29-25-28(41)12-14-33(29)45(4)36(49)50-38/h5-7,9-14,24-25,32H,8,15-23H2,1-4H3,(H,42,47)(H,43,48)/t32-,37-/s2
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1.00E+3n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020087
PNG
(CHEMBL3288154)
Show SMILES Cl.CN([C@@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-41(31(32(44)40-16-15-39)20-23-6-4-3-5-7-23)33(45)26(24-8-10-28(36)29(37)21-24)12-17-43-18-13-35(14-19-43)27-22-25(38)9-11-30(27)42(2)34(46)47-35;/h3-11,21-22,26,31H,12-20,39H2,1-2H3,(H,40,44);1H/t26-,31-;/s2
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1.26E+3n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50020086
PNG
(CHEMBL3288153)
Show SMILES Cl.CN([C@@H](Cc1ccccc1)C(=O)NCCN)C(=O)[C@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc21)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C35H40Cl2FN5O4.ClH/c1-41(31(32(44)40-16-15-39)20-23-6-4-3-5-7-23)33(45)26(24-8-10-28(36)29(37)21-24)12-17-43-18-13-35(14-19-43)27-22-25(38)9-11-30(27)42(2)34(46)47-35;/h3-11,21-22,26,31H,12-20,39H2,1-2H3,(H,40,44);1H/t26-,31+;/s2
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Article
PubMed
1.59E+3n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells


ACS Med Chem Lett 5: 550-5 (2014)


Article DOI: 10.1021/ml400528y
BindingDB Entry DOI: 10.7270/Q2G162CB
More data for this
Ligand-Target Pair
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