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Compile Data Set for Download or QSAR

Found 45 hits Enz. Inhib. hit(s) with all data for entry = 50030638   
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
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299467
PNG
((5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidaz...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human NK3 receptor


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
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=1S/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-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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1.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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2.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
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=1S/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-/m0/s1
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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3.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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3.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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8n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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10.4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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11.9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-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=1S/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-/m0/s1
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35.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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70.9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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109n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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152n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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182n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-P 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=1S/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-/m0/s1
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210n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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515n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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953n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50299467
PNG
((5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidaz...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human NK2 receptor


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-P 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=1S/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-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Substance-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=1S/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-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299467
PNG
((5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidaz...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human NK3 receptor expressed in cells assessed as accumulation of [3H]inositol phosphate


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
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=1S/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-/m0/s1
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n/an/an/a 5.75n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inosi...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
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=1S/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-/m0/s1
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n/an/an/a 0.220n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Apparent binding affinity to human NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
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=1S/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-/m0/s1
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n/an/an/a 0.200n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Equilibrium binding affinity to human NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
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=1S/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-/m0/s1
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n/an/an/a 18.6n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inosi...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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n/an/an/a 8.91n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inosi...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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n/an/an/a 7.76n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inosi...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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n/an/an/a 18.2n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inosi...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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n/an/an/a 15.5n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type guinea pig NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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n/an/an/a 24.0n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type guinea pig NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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n/an/an/a 12.3n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced acc...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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n/an/an/a 3.16n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced acc...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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n/an/an/a 11.0n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced acc...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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n/an/an/a 14.8n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced acc...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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n/an/an/a 29.5n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced acc...


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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n/an/an/a 0.150n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Equilibrium binding affinity to guinea pig NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
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=1S/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-/m0/s1
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n/an/an/a 0.0800n/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Apparent binding affinity to guinea pig NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299467
PNG
((5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidaz...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at guinea pig NK3 receptor expressed in cells assessed as accumulation of [3H]inositol phosphate


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair