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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50011463   
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))
BDBM50106774
PNG
(2-(4-{3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-...)
Show SMILES CN(C(=O)CN1CCN(CC1)C(=O)CCc1c(-c2ccc(Cl)cc2)n(C)c2ccc(Cl)cc12)c1ccccc1
Show InChI InChI=1S/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3
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n/an/a 0.130n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106771
PNG
(CHEMBL319046 | N-(1-{3-[5-Chloro-2-(4-chloro-pheny...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)CCc1c(-c2ccc(Cl)cc2)n(C)c2ccc(Cl)cc12)c1ccccc1
Show InChI InChI=1S/C32H33Cl2N3O2/c1-3-30(38)37(25-7-5-4-6-8-25)26-17-19-36(20-18-26)31(39)16-14-27-28-21-24(34)13-15-29(28)35(2)32(27)22-9-11-23(33)12-10-22/h4-13,15,21,26H,3,14,16-20H2,1-2H3
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n/an/a 0.160n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099516
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H30Cl2N2O2/c1-33-27-13-11-24(32)19-26(27)25(29(33)22-7-9-23(31)10-8-22)12-14-28(35)34-17-15-30(36,16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19,36H,12,14-18,20H2,1H3
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n/an/a 0.210n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099550
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)CCc1c(-c2ccc(Cl)cc2)n(C)c2ccc(Cl)cc12
Show InChI InChI=1S/C29H29Cl2N3O2/c1-32-25-13-11-22(31)19-24(25)23(29(32)20-7-9-21(30)10-8-20)12-14-28(35)34-17-15-33(16-18-34)26-5-3-4-6-27(26)36-2/h3-11,13,19H,12,14-18H2,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106776
PNG
(1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chlor...)
Show SMILES Cn1c(c(CCC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3
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n/an/a 0.300n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106781
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES CC(C)CCN1CCN(CC1)C(=O)CCc1c(-c2ccc(Cl)cc2)n(C)c2ccc(Cl)cc12
Show InChI InChI=1S/C27H33Cl2N3O/c1-19(2)12-13-31-14-16-32(17-15-31)26(33)11-9-23-24-18-22(29)8-10-25(24)30(3)27(23)20-4-6-21(28)7-5-20/h4-8,10,18-19H,9,11-17H2,1-3H3
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n/an/a 0.340n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106773
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES Cn1c(c(CCC(=O)N2CCN(CC2)C2CCCCC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3
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n/an/a 0.350n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106777
PNG
(1-Benzyl-4-{3-[5-chloro-2-(4-chloro-phenyl)-1-meth...)
Show SMILES Cn1c(c(CCC(=O)N2CCN(Cc3ccccc3)C(=O)C2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3
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n/an/a 0.390n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106775
PNG
(1-(4-Acetyl-4-phenyl-piperidin-1-yl)-3-[5-chloro-2...)
Show SMILES CC(=O)C1(CCN(CC1)C(=O)CCc1c(-c2ccc(Cl)cc2)n(C)c2ccc(Cl)cc12)c1ccccc1
Show InChI InChI=1S/C31H30Cl2N2O2/c1-21(36)31(23-6-4-3-5-7-23)16-18-35(19-17-31)29(37)15-13-26-27-20-25(33)12-14-28(27)34(2)30(26)22-8-10-24(32)11-9-22/h3-12,14,20H,13,15-19H2,1-2H3
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n/an/a 0.530n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106772
PNG
(1-(4-Benzyl-4-fluoro-piperidin-1-yl)-3-[5-chloro-2...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(F)(Cc3ccccc3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H29Cl2FN2O/c1-34-27-13-11-24(32)19-26(27)25(29(34)22-7-9-23(31)10-8-22)12-14-28(36)35-17-15-30(33,16-18-35)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3
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n/an/a 0.550n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106786
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES Cn1c(c(CCC(=O)N2CCN(CC3CC3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H29Cl2N3O/c1-29-24-10-8-21(28)16-23(24)22(26(29)19-4-6-20(27)7-5-19)9-11-25(32)31-14-12-30(13-15-31)17-18-2-3-18/h4-8,10,16,18H,2-3,9,11-15,17H2,1H3
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n/an/a 0.780n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099509
PNG
(3-[2-(4-Bromo-phenyl)-5-methyl-1H-indol-3-yl]-1-[4...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)CCc1c([nH]c2ccc(C)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C29H30BrN3O2/c1-20-7-13-25-24(19-20)23(29(31-25)21-8-10-22(30)11-9-21)12-14-28(34)33-17-15-32(16-18-33)26-5-3-4-6-27(26)35-2/h3-11,13,19,31H,12,14-18H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106785
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(CC2)Nc2ccccc2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H29Cl2N3O/c1-33-27-13-11-22(31)19-26(27)25(29(33)20-7-9-21(30)10-8-20)12-14-28(35)34-17-15-24(16-18-34)32-23-5-3-2-4-6-23/h2-11,13,19,24,32H,12,14-18H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106780
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES Cn1c(c(CCC(=O)N2CCN(CC(C)(C)C)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106779
PNG
(1-(4-Benzyl-piperidin-1-yl)-3-[5-chloro-2-(4-chlor...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H30Cl2N2O/c1-33-28-13-11-25(32)20-27(28)26(30(33)23-7-9-24(31)10-8-23)12-14-29(35)34-17-15-22(16-18-34)19-21-5-3-2-4-6-21/h2-11,13,20,22H,12,14-19H2,1H3
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n/an/a 2.20n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106782
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES Cn1c(c(CCC(=O)N2CCN(CC3CCCCC3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H35Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h7-11,13,19,21H,2-6,12,14-18,20H2,1H3
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n/an/a 2.90n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106784
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES CC(C)N1CCN(CC1)C(=O)CCc1c(-c2ccc(Cl)cc2)n(C)c2ccc(Cl)cc12
Show InChI InChI=1S/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106783
PNG
(2-(4-{3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-...)
Show SMILES Cn1c(c(CCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)
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PubMed
n/an/a 30n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106778
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(CO)(CC2)c2ccccc2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H30Cl2N2O2/c1-33-27-13-11-24(32)19-26(27)25(29(33)21-7-9-23(31)10-8-21)12-14-28(36)34-17-15-30(20-35,16-18-34)22-5-3-2-4-6-22/h2-11,13,19,35H,12,14-18,20H2,1H3
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MMDB

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PubMed
n/an/a 55n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.


Bioorg Med Chem Lett 11: 3031-4 (2001)


BindingDB Entry DOI: 10.7270/Q2C24VQ0
More data for this
Ligand-Target Pair