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PubMed code 11755340

Compile data set for download or QSAR
Found 94 hits of Enzyme Inhibition Constant Data   
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))
BDBM50108281
PNG
(CHEMBL32197 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H39Cl2N3O3/c1-23-18-24(2)20-26(19-23)32(39)37(3)22-31(36-41-4)28(25-10-11-29(34)30(35)21-25)12-15-38-16-13-33(40,14-17-38)27-8-6-5-7-9-27/h5-11,18-21,28,40H,12-17,22H2,1-4H3/b36-31+
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108271
PNG
(CHEMBL32124 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H41Cl2N5O3/c1-23-19-25(21-31(36-23)38(2)3)32(41)39(4)22-30(37-43-5)27(24-11-12-28(34)29(35)20-24)13-16-40-17-14-33(42,15-18-40)26-9-7-6-8-10-26/h6-12,19-21,27,42H,13-18,22H2,1-5H3/b37-30+
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108260
PNG
(1-(5-tert-Butyl-[1,2,4]oxadiazol-3-ylmethoxy)-3-(3...)
Show SMILES CO\N=C(/COCc1noc(n1)C(C)(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H38Cl2N4O4/c1-29(2,3)28-33-27(35-40-28)20-39-19-26(34-38-4)23(21-10-11-24(31)25(32)18-21)12-15-36-16-13-30(37,14-17-36)22-8-6-5-7-9-22/h5-11,18,23,37H,12-17,19-20H2,1-4H3/b34-26+
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108272
PNG
(CHEMBL33249 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H31Cl2F6N3O3/c1-46-42-28(19-41-29(44)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-43-13-10-30(45,11-14-43)22-5-3-2-4-6-22/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108240
PNG
(5-Methyl-thiophene-2-carboxylic acid {3-(3,4-dichl...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccc(C)s1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H35Cl2N3O3S/c1-21-9-12-28(39-21)29(36)34(2)20-27(33-38-3)24(22-10-11-25(31)26(32)19-22)13-16-35-17-14-30(37,15-18-35)23-7-5-4-6-8-23/h4-12,19,24,37H,13-18,20H2,1-3H3/b33-27+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108272
PNG
(CHEMBL33249 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H31Cl2F6N3O3/c1-46-42-28(19-41-29(44)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-43-13-10-30(45,11-14-43)22-5-3-2-4-6-22/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108267
PNG
(CHEMBL32537 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H39Cl2N3O5/c1-37(32(39)24-18-26(41-2)21-27(19-24)42-3)22-31(36-43-4)28(23-10-11-29(34)30(35)20-23)12-15-38-16-13-33(40,14-17-38)25-8-6-5-7-9-25/h5-11,18-21,28,40H,12-17,22H2,1-4H3/b36-31+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108242
PNG
(CHEMBL286646 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)-c1cccs1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H38Cl2N4O3S/c1-24-20-26(22-31(38-24)33-10-7-19-45-33)34(42)40(2)23-32(39-44-3)28(25-11-12-29(36)30(37)21-25)13-16-41-17-14-35(43,15-18-41)27-8-5-4-6-9-27/h4-12,19-22,28,43H,13-18,23H2,1-3H3/b39-32+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108256
PNG
(CHEMBL33243 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N1CCCC1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl2N5O3/c1-25-21-27(23-33(38-25)42-16-7-8-17-42)34(43)40(2)24-32(39-45-3)29(26-11-12-30(36)31(37)22-26)13-18-41-19-14-35(44,15-20-41)28-9-5-4-6-10-28/h4-6,9-12,21-23,29,44H,7-8,13-20,24H2,1-3H3/b39-32+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108238
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-5-(4-hydro...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H33Cl4N3O3/c1-37(30(39)22-16-24(32)19-25(33)17-22)20-29(36-41-2)26(21-8-9-27(34)28(35)18-21)10-13-38-14-11-31(40,12-15-38)23-6-4-3-5-7-23/h3-9,16-19,26,40H,10-15,20H2,1-2H3/b36-29+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108281
PNG
(CHEMBL32197 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H39Cl2N3O3/c1-23-18-24(2)20-26(19-23)32(39)37(3)22-31(36-41-4)28(25-10-11-29(34)30(35)21-25)12-15-38-16-13-33(40,14-17-38)27-8-6-5-7-9-27/h5-11,18-21,28,40H,12-17,22H2,1-4H3/b36-31+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108271
PNG
(CHEMBL32124 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H41Cl2N5O3/c1-23-19-25(21-31(36-23)38(2)3)32(41)39(4)22-30(37-43-5)27(24-11-12-28(34)29(35)20-24)13-16-40-17-14-33(42,15-18-40)26-9-7-6-8-10-26/h6-12,19-21,27,42H,13-18,22H2,1-5H3/b37-30+
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108256
PNG
(CHEMBL33243 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)N1CCCC1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl2N5O3/c1-25-21-27(23-33(38-25)42-16-7-8-17-42)34(43)40(2)24-32(39-45-3)29(26-11-12-30(36)31(37)22-26)13-18-41-19-14-35(44,15-20-41)28-9-5-4-6-10-28/h4-6,9-12,21-23,29,44H,7-8,13-20,24H2,1-3H3/b39-32+
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108265
PNG
(CHEMBL36462 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H41Cl2N3O6/c1-38(33(40)24-20-30(42-2)32(44-4)31(21-24)43-3)22-29(37-45-5)26(23-11-12-27(35)28(36)19-23)13-16-39-17-14-34(41,15-18-39)25-9-7-6-8-10-25/h6-12,19-21,26,41H,13-18,22H2,1-5H3/b37-29+
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108251
PNG
(CHEMBL32309 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H33Cl2F6N3O3/c1-43(30(45)22-16-24(32(36,37)38)19-25(17-22)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)18-21)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108248
PNG
(1-(4-tert-Butyl-benzyloxy)-3-(3,4-dichloro-phenyl)...)
Show SMILES CO\N=C(/COCc1ccc(cc1)C(C)(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H42Cl2N2O3/c1-33(2,3)27-13-10-25(11-14-27)23-41-24-32(37-40-4)29(26-12-15-30(35)31(36)22-26)16-19-38-20-17-34(39,18-21-38)28-8-6-5-7-9-28/h5-15,22,29,39H,16-21,23-24H2,1-4H3/b37-32+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108245
PNG
(5-Bromo-N-{3-(3,4-dichloro-phenyl)-5-(4-hydroxy-4-...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cncc(Br)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H33BrCl2N4O3/c1-36(29(38)22-16-24(31)19-34-18-22)20-28(35-40-2)25(21-8-9-26(32)27(33)17-21)10-13-37-14-11-30(39,12-15-37)23-6-4-3-5-7-23/h3-9,16-19,25,39H,10-15,20H2,1-2H3/b35-28+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108238
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-5-(4-hydro...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H33Cl4N3O3/c1-37(30(39)22-16-24(32)19-25(33)17-22)20-29(36-41-2)26(21-8-9-27(34)28(35)18-21)10-13-38-14-11-31(40,12-15-38)23-6-4-3-5-7-23/h3-9,16-19,26,40H,10-15,20H2,1-2H3/b36-29+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108237
PNG
(CHEMBL418224 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccccc1OC)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H37Cl2N3O4/c1-36(31(38)26-11-7-8-12-30(26)40-2)22-29(35-41-3)25(23-13-14-27(33)28(34)21-23)15-18-37-19-16-32(39,17-20-37)24-9-5-4-6-10-24/h4-14,21,25,39H,15-20,22H2,1-3H3/b35-29+
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4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108267
PNG
(CHEMBL32537 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H39Cl2N3O5/c1-37(32(39)24-18-26(41-2)21-27(19-24)42-3)22-31(36-43-4)28(23-10-11-29(34)30(35)20-23)12-15-38-16-13-33(40,14-17-38)25-8-6-5-7-9-25/h5-11,18-21,28,40H,12-17,22H2,1-4H3/b36-31+
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108249
PNG
(3-(3,5-Bis-trifluoromethyl-phenyl)-1-{3-(3,4-dichl...)
Show SMILES CO\N=C(/CN(C)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N4O3/c1-44(30(46)42-25-18-23(32(36,37)38)17-24(19-25)33(39,40)41)20-29(43-48-2)26(21-8-9-27(34)28(35)16-21)10-13-45-14-11-31(47,12-15-45)22-6-4-3-5-7-22/h3-9,16-19,26,47H,10-15,20H2,1-2H3,(H,42,46)/b43-29+
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108262
PNG
(4-Bromo-N-{3-(3,4-dichloro-phenyl)-5-(4-hydroxy-4-...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)c(Br)c(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H38BrCl2N3O5/c1-38(32(40)23-19-29(42-2)31(34)30(20-23)43-3)21-28(37-44-4)25(22-10-11-26(35)27(36)18-22)12-15-39-16-13-33(41,14-17-39)24-8-6-5-7-9-24/h5-11,18-20,25,41H,12-17,21H2,1-4H3/b37-28+
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108258
PNG
(CHEMBL285986 | {3-(3,4-Dichloro-phenyl)-5-(4-hydro...)
Show SMILES CO\N=C(/CN(C)C(=O)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H33Cl2F6N3O4/c1-43(30(45)48-25-18-23(32(36,37)38)17-24(19-25)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)16-21)10-13-44-14-11-31(46,12-15-44)22-6-4-3-5-7-22/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108278
PNG
(1-(3,5-Dichloro-benzyloxy)-3-(3,4-dichloro-phenyl)...)
Show SMILES CO\N=C(/COCc1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H32Cl4N2O3/c1-38-35-29(20-39-19-21-15-24(31)18-25(32)16-21)26(22-7-8-27(33)28(34)17-22)9-12-36-13-10-30(37,11-14-36)23-5-3-2-4-6-23/h2-8,15-18,26,37H,9-14,19-20H2,1H3/b35-29+
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108242
PNG
(CHEMBL286646 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(c1)-c1cccs1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H38Cl2N4O3S/c1-24-20-26(22-31(38-24)33-10-7-19-45-33)34(42)40(2)23-32(39-44-3)28(25-11-12-29(36)30(37)21-25)13-16-41-17-14-35(43,15-18-41)27-8-5-4-6-9-27/h4-12,19-22,28,43H,13-18,23H2,1-3H3/b39-32+
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108270
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(\C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C33H33Cl2F6N3O3/c1-43(20-21-16-24(32(36,37)38)19-25(17-21)33(39,40)41)30(45)29(42-47-2)26(22-8-9-27(34)28(35)18-22)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29-
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108250
PNG
(CHEMBL33215 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H38Cl2N4O3/c1-22-18-25(19-23(2)35-22)31(39)37(3)21-30(36-41-4)27(24-10-11-28(33)29(34)20-24)12-15-38-16-13-32(40,14-17-38)26-8-6-5-7-9-26/h5-11,18-20,27,40H,12-17,21H2,1-4H3/b36-30+
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108247
PNG
(1-(Adamantan-1-ylmethoxy)-3-(3,4-dichloro-phenyl)-...)
Show SMILES CO\N=C(/COCC12CC3CC(CC(C3)C1)C2)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H44Cl2N2O3/c1-40-37-32(22-41-23-33-19-24-15-25(20-33)17-26(16-24)21-33)29(27-7-8-30(35)31(36)18-27)9-12-38-13-10-34(39,11-14-38)28-5-3-2-4-6-28/h2-8,18,24-26,29,39H,9-17,19-23H2,1H3/b37-32+
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7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108268
PNG
(4-Dimethylamino-naphthalene-1-carboxylic acid {3-(...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C37H42Cl2N4O3/c1-41(2)35-17-15-31(29-12-8-9-13-30(29)35)36(44)42(3)25-34(40-46-4)28(26-14-16-32(38)33(39)24-26)18-21-43-22-19-37(45,20-23-43)27-10-6-5-7-11-27/h5-17,24,28,45H,18-23,25H2,1-4H3/b40-34+
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7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108245
PNG
(5-Bromo-N-{3-(3,4-dichloro-phenyl)-5-(4-hydroxy-4-...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cncc(Br)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H33BrCl2N4O3/c1-36(29(38)22-16-24(31)19-34-18-22)20-28(35-40-2)25(21-8-9-26(32)27(33)17-21)10-13-37-14-11-30(39,12-15-37)23-6-4-3-5-7-23/h3-9,16-19,25,39H,10-15,20H2,1-2H3/b35-28+
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7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108249
PNG
(3-(3,5-Bis-trifluoromethyl-phenyl)-1-{3-(3,4-dichl...)
Show SMILES CO\N=C(/CN(C)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N4O3/c1-44(30(46)42-25-18-23(32(36,37)38)17-24(19-25)33(39,40)41)20-29(43-48-2)26(21-8-9-27(34)28(35)16-21)10-13-45-14-11-31(47,12-15-45)22-6-4-3-5-7-22/h3-9,16-19,26,47H,10-15,20H2,1-2H3,(H,42,46)/b43-29+
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108264
PNG
(3-(3,4-Dichloro-phenyl)-1-(3,5-dimethyl-benzyloxy)...)
Show SMILES CO\N=C(/COCc1cc(C)cc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H38Cl2N2O3/c1-23-17-24(2)19-25(18-23)21-39-22-31(35-38-3)28(26-9-10-29(33)30(34)20-26)11-14-36-15-12-32(37,13-16-36)27-7-5-4-6-8-27/h4-10,17-20,28,37H,11-16,21-22H2,1-3H3/b35-31+
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108262
PNG
(4-Bromo-N-{3-(3,4-dichloro-phenyl)-5-(4-hydroxy-4-...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)c(Br)c(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H38BrCl2N3O5/c1-38(32(40)23-19-29(42-2)31(34)30(20-23)43-3)21-28(37-44-4)25(22-10-11-26(35)27(36)18-22)12-15-39-16-13-33(41,14-17-39)24-8-6-5-7-9-24/h5-11,18-20,25,41H,12-17,21H2,1-4H3/b37-28+
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108273
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1ccc(C)cc1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H36Cl2N2O3/c1-23-8-10-24(11-9-23)21-38-22-30(34-37-2)27(25-12-13-28(32)29(33)20-25)14-17-35-18-15-31(36,16-19-35)26-6-4-3-5-7-26/h3-13,20,27,36H,14-19,21-22H2,1-2H3/b34-30+
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9n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108251
PNG
(CHEMBL32309 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H33Cl2F6N3O3/c1-43(30(45)22-16-24(32(36,37)38)19-25(17-22)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)18-21)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+
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9n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108250
PNG
(CHEMBL33215 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(C)nc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H38Cl2N4O3/c1-22-18-25(19-23(2)35-22)31(39)37(3)21-30(36-41-4)27(24-10-11-28(33)29(34)20-24)12-15-38-16-13-32(40,14-17-38)26-8-6-5-7-9-26/h5-11,18-20,27,40H,12-17,21H2,1-4H3/b36-30+
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9n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108253
PNG
(3-(3,4-Dichloro-phenyl)-1-(3-fluoro-5-trifluoromet...)
Show SMILES CO\N=C(/COCc1cc(F)cc(c1)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H32Cl2F4N2O3/c1-41-38-29(20-42-19-21-15-24(31(35,36)37)18-25(34)16-21)26(22-7-8-27(32)28(33)17-22)9-12-39-13-10-30(40,11-14-39)23-5-3-2-4-6-23/h2-8,15-18,26,40H,9-14,19-20H2,1H3/b38-29+
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10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108240
PNG
(5-Methyl-thiophene-2-carboxylic acid {3-(3,4-dichl...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccc(C)s1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H35Cl2N3O3S/c1-21-9-12-28(39-21)29(36)34(2)20-27(33-38-3)24(22-10-11-25(31)26(32)19-22)13-16-35-17-14-30(37,15-18-35)23-7-5-4-6-8-23/h4-12,19,24,37H,13-18,20H2,1-3H3/b33-27+
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10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108255
PNG
(1-(3,5-Dibromo-benzyloxy)-3-(3,4-dichloro-phenyl)-...)
Show SMILES CO\N=C(/COCc1cc(Br)cc(Br)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H32Br2Cl2N2O3/c1-38-35-29(20-39-19-21-15-24(31)18-25(32)16-21)26(22-7-8-27(33)28(34)17-22)9-12-36-13-10-30(37,11-14-36)23-5-3-2-4-6-23/h2-8,15-18,26,37H,9-14,19-20H2,1H3/b35-29+
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10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108258
PNG
(CHEMBL285986 | {3-(3,4-Dichloro-phenyl)-5-(4-hydro...)
Show SMILES CO\N=C(/CN(C)C(=O)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H33Cl2F6N3O4/c1-43(30(45)48-25-18-23(32(36,37)38)17-24(19-25)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)16-21)10-13-44-14-11-31(46,12-15-44)22-6-4-3-5-7-22/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108257
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1ccc2ccccc2c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H36Cl2N2O3/c1-40-37-33(24-41-23-25-11-12-26-7-5-6-8-27(26)21-25)30(28-13-14-31(35)32(36)22-28)15-18-38-19-16-34(39,17-20-38)29-9-3-2-4-10-29/h2-14,21-22,30,39H,15-20,23-24H2,1H3/b37-33+
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108268
PNG
(4-Dimethylamino-naphthalene-1-carboxylic acid {3-(...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C37H42Cl2N4O3/c1-41(2)35-17-15-31(29-12-8-9-13-30(29)35)36(44)42(3)25-34(40-46-4)28(26-14-16-32(38)33(39)24-26)18-21-43-22-19-37(45,20-23-43)27-10-6-5-7-11-27/h5-17,24,28,45H,18-23,25H2,1-4H3/b40-34+
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108265
PNG
(CHEMBL36462 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H41Cl2N3O6/c1-38(33(40)24-20-30(42-2)32(44-4)31(21-24)43-3)22-29(37-45-5)26(23-11-12-27(35)28(36)19-23)13-16-39-17-14-34(41,15-18-39)25-9-7-6-8-10-25/h6-12,19-21,26,41H,13-18,22H2,1-5H3/b37-29+
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108244
PNG
(1-Cyclohexylmethoxy-3-(3,4-dichloro-phenyl)-5-(4-h...)
Show SMILES CO\N=C(/COCC1CCCCC1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H40Cl2N2O3/c1-36-33-29(22-37-21-23-8-4-2-5-9-23)26(24-12-13-27(31)28(32)20-24)14-17-34-18-15-30(35,16-19-34)25-10-6-3-7-11-25/h3,6-7,10-13,20,23,26,35H,2,4-5,8-9,14-19,21-22H2,1H3/b33-29+
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108243
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1cccc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H36Cl2N2O3/c1-23-7-6-8-24(19-23)21-38-22-30(34-37-2)27(25-11-12-28(32)29(33)20-25)13-16-35-17-14-31(36,15-18-35)26-9-4-3-5-10-26/h3-12,19-20,27,36H,13-18,21-22H2,1-2H3/b34-30+
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14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108255
PNG
(1-(3,5-Dibromo-benzyloxy)-3-(3,4-dichloro-phenyl)-...)
Show SMILES CO\N=C(/COCc1cc(Br)cc(Br)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H32Br2Cl2N2O3/c1-38-35-29(20-39-19-21-15-24(31)18-25(32)16-21)26(22-7-8-27(33)28(34)17-22)9-12-36-13-10-30(37,11-14-36)23-5-3-2-4-6-23/h2-8,15-18,26,37H,9-14,19-20H2,1H3/b35-29+
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15n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108290
PNG
(1-(Benzo[1,2,5]oxadiazol-5-ylmethoxy)-3-(3,4-dichl...)
Show SMILES CO\N=C(/COCc1ccc2nonc2c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H32Cl2N4O4/c1-38-33-29(20-39-19-21-7-10-27-28(17-21)35-40-34-27)24(22-8-9-25(31)26(32)18-22)11-14-36-15-12-30(37,13-16-36)23-5-3-2-4-6-23/h2-10,17-18,24,37H,11-16,19-20H2,1H3/b33-29+
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17n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108263
PNG
(3-(3,4-Dichloro-phenyl)-1-(3,5-dimethoxy-benzyloxy...)
Show SMILES CO\N=C(/COCc1cc(OC)cc(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H38Cl2N2O5/c1-38-26-17-23(18-27(20-26)39-2)21-41-22-31(35-40-3)28(24-9-10-29(33)30(34)19-24)11-14-36-15-12-32(37,13-16-36)25-7-5-4-6-8-25/h4-10,17-20,28,37H,11-16,21-22H2,1-3H3/b35-31+
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18n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108239
PNG
(1-[(E)-3-(3,5-Bis-trifluoromethyl-phenyl)-allyloxy...)
Show SMILES CO\N=C(/COC\C=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H34Cl2F6N2O3/c1-46-43-31(22-47-17-5-6-23-18-26(33(37,38)39)21-27(19-23)34(40,41)42)28(24-9-10-29(35)30(36)20-24)11-14-44-15-12-32(45,13-16-44)25-7-3-2-4-8-25/h2-10,18-21,28,45H,11-17,22H2,1H3/b6-5+,43-31+
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20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108246
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1ccc2ccc(nc2c1)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H34Cl2F3N3O3/c1-44-41-31(22-45-21-23-7-8-24-10-12-32(34(37,38)39)40-30(24)19-23)27(25-9-11-28(35)29(36)20-25)13-16-42-17-14-33(43,15-18-42)26-5-3-2-4-6-26/h2-12,19-20,27,43H,13-18,21-22H2,1H3/b41-31+
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20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108266
PNG
(3-(3,4-Dichloro-phenyl)-1-(4-fluoro-naphthalen-1-y...)
Show SMILES CO\N=C(/COCc1ccc(F)c2ccccc12)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H35Cl2FN2O3/c1-41-38-33(23-42-22-25-12-14-32(37)29-10-6-5-9-27(25)29)28(24-11-13-30(35)31(36)21-24)15-18-39-19-16-34(40,17-20-39)26-7-3-2-4-8-26/h2-14,21,28,40H,15-20,22-23H2,1H3/b38-33+
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21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108241
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1ccc2sc(C)nc2c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H35Cl2N3O3S/c1-22-35-29-18-23(8-11-31(29)41-22)20-40-21-30(36-39-2)26(24-9-10-27(33)28(34)19-24)12-15-37-16-13-32(38,14-17-37)25-6-4-3-5-7-25/h3-11,18-19,26,38H,12-17,20-21H2,1-2H3/b36-30+
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21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50093090
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES CO\N=C(\COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29-
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21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity of compound against Tachykinin receptor 2


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108284
PNG
(1-[(3,5-Bis-trifluoromethyl-benzyl)-methyl-amino]-...)
Show SMILES CO\N=C(/CN(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O2/c1-43(20-22-16-25(32(36,37)38)19-26(17-22)33(39,40)41)21-30(42-46-2)27(23-8-9-28(34)29(35)18-23)10-13-44-14-11-31(45,12-15-44)24-6-4-3-5-7-24/h3-9,16-19,27,45H,10-15,20-21H2,1-2H3/b42-30+
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22n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108282
PNG
(1-(3,5-Bis-trifluoromethyl-phenyl)-4-(3,4-dichloro...)
Show SMILES CO\N=C(/CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O2/c1-44-41-29(10-7-21-17-24(31(35,36)37)20-25(18-21)32(38,39)40)26(22-8-9-27(33)28(34)19-22)11-14-42-15-12-30(43,13-16-42)23-5-3-2-4-6-23/h2-6,8-9,17-20,26,43H,7,10-16H2,1H3/b41-29+
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23n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50093090
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES CO\N=C(\COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29-
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25n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity of compound against Tachykinin receptor 1


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108261
PNG
(3,5-Bis-trifluoromethyl-benzoic acid 3-(3,4-dichlo...)
Show SMILES CO\N=C(/COC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H30Cl2F6N2O4/c1-45-41-28(19-46-29(43)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-42-13-10-30(44,11-14-42)22-5-3-2-4-6-22/h2-8,15-18,25,44H,9-14,19H2,1H3/b41-28+
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25n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108278
PNG
(1-(3,5-Dichloro-benzyloxy)-3-(3,4-dichloro-phenyl)...)
Show SMILES CO\N=C(/COCc1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H32Cl4N2O3/c1-38-35-29(20-39-19-21-15-24(31)18-25(32)16-21)26(22-7-8-27(33)28(34)17-22)9-12-36-13-10-30(37,11-14-36)23-5-3-2-4-6-23/h2-8,15-18,26,37H,9-14,19-20H2,1H3/b35-29+
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26n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108269
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H40Cl2N2O6/c1-39-30-18-23(19-31(40-2)32(30)41-3)21-43-22-29(36-42-4)26(24-10-11-27(34)28(35)20-24)12-15-37-16-13-33(38,14-17-37)25-8-6-5-7-9-25/h5-11,18-20,26,38H,12-17,21-22H2,1-4H3/b36-29+
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28n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108264
PNG
(3-(3,4-Dichloro-phenyl)-1-(3,5-dimethyl-benzyloxy)...)
Show SMILES CO\N=C(/COCc1cc(C)cc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H38Cl2N2O3/c1-23-17-24(2)19-25(18-23)21-39-22-31(35-38-3)28(26-9-10-29(33)30(34)20-26)11-14-36-15-12-32(37,13-16-36)27-7-5-4-6-8-27/h4-10,17-20,28,37H,11-16,21-22H2,1-3H3/b35-31+
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32n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108283
PNG
((3,5-Bis-trifluoromethyl-phenyl)-carbamic acid 3-(...)
Show SMILES CO\N=C(/COC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H31Cl2F6N3O4/c1-46-42-28(19-47-29(44)41-24-17-22(31(35,36)37)16-23(18-24)32(38,39)40)25(20-7-8-26(33)27(34)15-20)9-12-43-13-10-30(45,11-14-43)21-5-3-2-4-6-21/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
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32n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108263
PNG
(3-(3,4-Dichloro-phenyl)-1-(3,5-dimethoxy-benzyloxy...)
Show SMILES CO\N=C(/COCc1cc(OC)cc(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H38Cl2N2O5/c1-38-26-17-23(18-27(20-26)39-2)21-41-22-31(35-40-3)28(24-9-10-29(33)30(34)19-24)11-14-36-15-12-32(37,13-16-36)25-7-5-4-6-8-25/h4-10,17-20,28,37H,11-16,21-22H2,1-3H3/b35-31+
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33n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108259
PNG
(CHEMBL286640 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CNC(=O)c1ccccc1OC)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H35Cl2N3O4/c1-39-29-11-7-6-10-25(29)30(37)34-21-28(35-40-2)24(22-12-13-26(32)27(33)20-22)14-17-36-18-15-31(38,16-19-36)23-8-4-3-5-9-23/h3-13,20,24,38H,14-19,21H2,1-2H3,(H,34,37)/b35-28+
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33n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108283
PNG
((3,5-Bis-trifluoromethyl-phenyl)-carbamic acid 3-(...)
Show SMILES CO\N=C(/COC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H31Cl2F6N3O4/c1-46-42-28(19-47-29(44)41-24-17-22(31(35,36)37)16-23(18-24)32(38,39)40)25(20-7-8-26(33)27(34)15-20)9-12-43-13-10-30(45,11-14-43)21-5-3-2-4-6-21/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
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35n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108287
PNG
(1-(Biphenyl-4-ylmethoxy)-3-(3,4-dichloro-phenyl)-5...)
Show SMILES CO\N=C(/COCc1ccc(cc1)-c1ccccc1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C36H38Cl2N2O3/c1-42-39-35(26-43-25-27-12-14-29(15-13-27)28-8-4-2-5-9-28)32(30-16-17-33(37)34(38)24-30)18-21-40-22-19-36(41,20-23-40)31-10-6-3-7-11-31/h2-17,24,32,41H,18-23,25-26H2,1H3/b39-35+
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38n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108285
PNG
(1-[2-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(3...)
Show SMILES CO\N=C(/COCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N2O3/c1-45-42-30(21-46-16-10-22-17-25(32(36,37)38)20-26(18-22)33(39,40)41)27(23-7-8-28(34)29(35)19-23)9-13-43-14-11-31(44,12-15-43)24-5-3-2-4-6-24/h2-8,17-20,27,44H,9-16,21H2,1H3/b42-30+
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39n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108276
PNG
(1-Benzyloxy-3-(3,4-dichloro-phenyl)-5-(4-hydroxy-4...)
Show SMILES CO\N=C(/COCc1ccccc1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H34Cl2N2O3/c1-36-33-29(22-37-21-23-8-4-2-5-9-23)26(24-12-13-27(31)28(32)20-24)14-17-34-18-15-30(35,16-19-34)25-10-6-3-7-11-25/h2-13,20,26,35H,14-19,21-22H2,1H3/b33-29+
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40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108279
PNG
(3-(3,4-Dichloro-phenyl)-1-(3,5-difluoro-benzyloxy)...)
Show SMILES CO\N=C(/COCc1cc(F)cc(F)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H32Cl2F2N2O3/c1-38-35-29(20-39-19-21-15-24(33)18-25(34)16-21)26(22-7-8-27(31)28(32)17-22)9-12-36-13-10-30(37,11-14-36)23-5-3-2-4-6-23/h2-8,15-18,26,37H,9-14,19-20H2,1H3/b35-29+
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42n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108284
PNG
(1-[(3,5-Bis-trifluoromethyl-benzyl)-methyl-amino]-...)
Show SMILES CO\N=C(/CN(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O2/c1-43(20-22-16-25(32(36,37)38)19-26(17-22)33(39,40)41)21-30(42-46-2)27(23-8-9-28(34)29(35)18-23)10-13-44-14-11-31(45,12-15-44)24-6-4-3-5-7-24/h3-9,16-19,27,45H,10-15,20-21H2,1-2H3/b42-30+
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42n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108254
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1ccccn1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2N3O3/c1-36-33-28(21-37-20-24-9-5-6-15-32-24)25(22-10-11-26(30)27(31)19-22)12-16-34-17-13-29(35,14-18-34)23-7-3-2-4-8-23/h2-11,15,19,25,35H,12-14,16-18,20-21H2,1H3/b33-28+
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43n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108280
PNG
(1-(3,5-Bis-trifluoromethyl-benzylamino)-3-(3,4-dic...)
Show SMILES CO\N=C(/CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H33Cl2F6N3O2/c1-45-42-29(20-41-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-43-13-10-30(44,11-14-43)23-5-3-2-4-6-23/h2-8,15-18,26,41,44H,9-14,19-20H2,1H3/b42-29+
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50n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108269
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H40Cl2N2O6/c1-39-30-18-23(19-31(40-2)32(30)41-3)21-43-22-29(36-42-4)26(24-10-11-27(34)28(35)20-24)12-15-37-16-13-33(38,14-17-37)25-8-6-5-7-9-25/h5-11,18-20,26,38H,12-17,21-22H2,1-4H3/b36-29+
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53n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108259
PNG
(CHEMBL286640 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CNC(=O)c1ccccc1OC)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H35Cl2N3O4/c1-39-29-11-7-6-10-25(29)30(37)34-21-28(35-40-2)24(22-12-13-26(32)27(33)20-22)14-17-36-18-15-31(38,16-19-36)23-8-4-3-5-9-23/h3-13,20,24,38H,14-19,21H2,1-2H3,(H,34,37)/b35-28+
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54n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108237
PNG
(CHEMBL418224 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hyd...)
Show SMILES CO\N=C(/CN(C)C(=O)c1ccccc1OC)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H37Cl2N3O4/c1-36(31(38)26-11-7-8-12-30(26)40-2)22-29(35-41-3)25(23-13-14-27(33)28(34)21-23)15-18-37-19-16-32(39,17-20-37)24-9-5-4-6-10-24/h4-14,21,25,39H,15-20,22H2,1-3H3/b35-29+
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58n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108266
PNG
(3-(3,4-Dichloro-phenyl)-1-(4-fluoro-naphthalen-1-y...)
Show SMILES CO\N=C(/COCc1ccc(F)c2ccccc12)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H35Cl2FN2O3/c1-41-38-33(23-42-22-25-12-14-32(37)29-10-6-5-9-27(25)29)28(24-11-13-30(35)31(36)21-24)15-18-39-19-16-34(40,17-20-39)26-7-3-2-4-8-26/h2-14,21,28,40H,15-20,22-23H2,1H3/b38-33+
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70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108252
PNG
(2-(3,5-Bis-trifluoromethyl-benzyloxy)-4-(3,4-dichl...)
Show SMILES CO\N=C(/C(C)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N2O3/c1-21(46-20-22-16-25(32(36,37)38)19-26(17-22)33(39,40)41)30(42-45-2)27(23-8-9-28(34)29(35)18-23)10-13-43-14-11-31(44,12-15-43)24-6-4-3-5-7-24/h3-9,16-19,21,27,44H,10-15,20H2,1-2H3/b42-30+
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75n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108288
PNG
(1-(3,5-Bis-trifluoromethyl-phenoxy)-3-(3,4-dichlor...)
Show SMILES CO\N=C(/COc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H30Cl2F6N2O3/c1-43-40-28(19-44-24-17-22(30(34,35)36)16-23(18-24)31(37,38)39)25(20-7-8-26(32)27(33)15-20)9-12-41-13-10-29(42,11-14-41)21-5-3-2-4-6-21/h2-8,15-18,25,42H,9-14,19H2,1H3/b40-28+
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81n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108275
PNG
(7-(3,5-Bis-trifluoromethyl-phenyl)-3-(3,4-dichloro...)
Show SMILES CO\N=C(/CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N2O2/c1-45-42-30(9-5-6-22-18-25(32(36,37)38)21-26(19-22)33(39,40)41)27(23-10-11-28(34)29(35)20-23)12-15-43-16-13-31(44,14-17-43)24-7-3-2-4-8-24/h2-4,7-8,10-11,18-21,27,44H,5-6,9,12-17H2,1H3/b42-30+
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92n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108253
PNG
(3-(3,4-Dichloro-phenyl)-1-(3-fluoro-5-trifluoromet...)
Show SMILES CO\N=C(/COCc1cc(F)cc(c1)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H32Cl2F4N2O3/c1-41-38-29(20-42-19-21-15-24(31(35,36)37)18-25(34)16-21)26(22-7-8-27(32)28(33)17-22)9-12-39-13-10-30(40,11-14-39)23-5-3-2-4-6-23/h2-8,15-18,26,40H,9-14,19-20H2,1H3/b38-29+
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96n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108260
PNG
(1-(5-tert-Butyl-[1,2,4]oxadiazol-3-ylmethoxy)-3-(3...)
Show SMILES CO\N=C(/COCc1noc(n1)C(C)(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H38Cl2N4O4/c1-29(2,3)28-33-27(35-40-28)20-39-19-26(34-38-4)23(21-10-11-24(31)25(32)18-21)12-15-36-16-13-30(37,14-17-36)22-8-6-5-7-9-22/h5-11,18,23,37H,12-17,19-20H2,1-4H3/b34-26+
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100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108286
PNG
(1-[(E)-2-(3,5-Bis-trifluoromethyl-phenyl)-vinyloxy...)
Show SMILES CO\N=C(/CO\C=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H32Cl2F6N2O3/c1-45-42-30(21-46-16-10-22-17-25(32(36,37)38)20-26(18-22)33(39,40)41)27(23-7-8-28(34)29(35)19-23)9-13-43-14-11-31(44,12-15-43)24-5-3-2-4-6-24/h2-8,10,16-20,27,44H,9,11-15,21H2,1H3/b16-10+,42-30+
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100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108279
PNG
(3-(3,4-Dichloro-phenyl)-1-(3,5-difluoro-benzyloxy)...)
Show SMILES CO\N=C(/COCc1cc(F)cc(F)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H32Cl2F2N2O3/c1-38-35-29(20-39-19-21-15-24(33)18-25(34)16-21)26(22-7-8-27(31)28(32)17-22)9-12-36-13-10-30(37,11-14-36)23-5-3-2-4-6-23/h2-8,15-18,26,37H,9-14,19-20H2,1H3/b35-29+
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113n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108254
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1ccccn1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2N3O3/c1-36-33-28(21-37-20-24-9-5-6-15-32-24)25(22-10-11-26(30)27(31)19-22)12-16-34-17-13-29(35,14-18-34)23-7-3-2-4-8-23/h2-11,15,19,25,35H,12-14,16-18,20-21H2,1H3/b33-28+
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115n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108285
PNG
(1-[2-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(3...)
Show SMILES CO\N=C(/COCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N2O3/c1-45-42-30(21-46-16-10-22-17-25(32(36,37)38)20-26(18-22)33(39,40)41)27(23-7-8-28(34)29(35)19-23)9-13-43-14-11-31(44,12-15-43)24-5-3-2-4-6-24/h2-8,17-20,27,44H,9-16,21H2,1H3/b42-30+
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118n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108289
PNG
(1-(3,5-Di-tert-butyl-benzyloxy)-3-(3,4-dichloro-ph...)
Show SMILES CO\N=C(/COCc1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C38H50Cl2N2O3/c1-36(2,3)30-21-27(22-31(24-30)37(4,5)6)25-45-26-35(41-44-7)32(28-13-14-33(39)34(40)23-28)15-18-42-19-16-38(43,17-20-42)29-11-9-8-10-12-29/h8-14,21-24,32,43H,15-20,25-26H2,1-7H3/b41-35+
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130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108280
PNG
(1-(3,5-Bis-trifluoromethyl-benzylamino)-3-(3,4-dic...)
Show SMILES CO\N=C(/CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H33Cl2F6N3O2/c1-45-42-29(20-41-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-43-13-10-30(44,11-14-43)23-5-3-2-4-6-23/h2-8,15-18,26,41,44H,9-14,19-20H2,1H3/b42-29+
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130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108277
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1ccccc1C)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H36Cl2N2O3/c1-23-8-6-7-9-25(23)21-38-22-30(34-37-2)27(24-12-13-28(32)29(33)20-24)14-17-35-18-15-31(36,16-19-35)26-10-4-3-5-11-26/h3-13,20,27,36H,14-19,21-22H2,1-2H3/b34-30+
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136n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108243
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(/COCc1cccc(C)c1)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H36Cl2N2O3/c1-23-7-6-8-24(19-23)21-38-22-30(34-37-2)27(25-11-12-28(32)29(33)20-25)13-16-35-17-14-31(36,15-18-35)26-9-4-3-5-10-26/h3-12,19-20,27,36H,13-18,21-22H2,1-2H3/b34-30+
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140n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108252
PNG
(2-(3,5-Bis-trifluoromethyl-benzyloxy)-4-(3,4-dichl...)
Show SMILES CO\N=C(/C(C)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N2O3/c1-21(46-20-22-16-25(32(36,37)38)19-26(17-22)33(39,40)41)30(42-45-2)27(23-8-9-28(34)29(35)18-23)10-13-43-14-11-31(44,12-15-43)24-6-4-3-5-7-24/h3-9,16-19,21,27,44H,10-15,20H2,1-2H3/b42-30+
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157n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108270
PNG
(3-(3,4-Dichloro-phenyl)-5-(4-hydroxy-4-phenyl-pipe...)
Show SMILES CO\N=C(\C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C33H33Cl2F6N3O3/c1-43(20-21-16-24(32(36,37)38)19-25(17-21)33(39,40)41)30(45)29(42-47-2)26(22-8-9-27(34)28(35)18-22)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29-
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167n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108261
PNG
(3,5-Bis-trifluoromethyl-benzoic acid 3-(3,4-dichlo...)
Show SMILES CO\N=C(/COC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H30Cl2F6N2O4/c1-45-41-28(19-46-29(43)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-42-13-10-30(44,11-14-42)22-5-3-2-4-6-22/h2-8,15-18,25,44H,9-14,19H2,1H3/b41-28+
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168n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108274
PNG
(CHEMBL33194 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H33Cl2F6N3O4S/c1-42(48(45,46)25-18-23(31(35,36)37)17-24(19-25)32(38,39)40)20-29(41-47-2)26(21-8-9-27(33)28(34)16-21)10-13-43-14-11-30(44,12-15-43)22-6-4-3-5-7-22/h3-9,16-19,26,44H,10-15,20H2,1-2H3/b41-29+
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286n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50108275
PNG
(7-(3,5-Bis-trifluoromethyl-phenyl)-3-(3,4-dichloro...)
Show SMILES CO\N=C(/CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H34Cl2F6N2O2/c1-45-42-30(9-5-6-22-18-25(32(36,37)38)21-26(19-22)33(39,40)41)27(23-10-11-28(34)29(35)20-23)12-15-43-16-13-31(44,14-17-43)24-7-3-2-4-8-24/h2-4,7-8,10-11,18-21,27,44H,5-6,9,12-17H2,1H3/b42-30+
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332n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity test against Neurokinin 2 (NK2) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50108274
PNG
(CHEMBL33194 | N-{3-(3,4-Dichloro-phenyl)-5-(4-hydr...)
Show SMILES CO\N=C(/CN(C)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H33Cl2F6N3O4S/c1-42(48(45,46)25-18-23(31(35,36)37)17-24(19-25)32(38,39)40)20-29(41-47-2)26(21-8-9-27(33)28(34)16-21)10-13-43-14-11-30(44,12-15-43)22-6-4-3-5-7-22/h3-9,16-19,26,44H,10-15,20H2,1-2H3/b41-29+
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435n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for binding affinity against neurokinin 1 (NK1) receptor


Bioorg Med Chem Lett 12: 141-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00709-0
BindingDB Entry DOI: 10.7270/Q2902329
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%