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Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'dorn' and Initial = 'cp'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50016904
PNG
(CHEMBL3273012)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H36N6O7/c1-15(27-18(4)32)21(33)28-16(2)24(36)31-13-9-12-20(31)23(35)29-30(5)25(37)38-17(3)22(34)26-14-19-10-7-6-8-11-19/h6-8,10-11,15-17,20H,9,12-14H2,1-5H3,(H,26,34)(H,27,32)(H,28,33)(H,29,35)/t15-,16-,17-,20-/m0/s1
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2.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis


J Med Chem 20: 1464-8 (1977)


Article DOI: 10.1021/jm00221a020
BindingDB Entry DOI: 10.7270/Q2WQ05BG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50016905
PNG
(CHEMBL3273010)
Show SMILES CNC(=O)[C@H](C)OC(=O)N(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
Show InChI InChI=1S/C19H32N6O7/c1-10(21-13(4)26)15(27)22-11(2)18(30)25-9-7-8-14(25)17(29)23-24(6)19(31)32-12(3)16(28)20-5/h10-12,14H,7-9H2,1-6H3,(H,20,28)(H,21,26)(H,22,27)(H,23,29)/t10-,11-,12-,14-/m0/s1
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3.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis


J Med Chem 20: 1464-8 (1977)


Article DOI: 10.1021/jm00221a020
BindingDB Entry DOI: 10.7270/Q2WQ05BG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50016903
PNG
(CHEMBL3273013)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NN
Show InChI InChI=1S/C18H31N7O7/c1-9(20-12(4)26)14(27)21-10(2)17(30)25-8-6-7-13(25)16(29)23-24(5)18(31)32-11(3)15(28)22-19/h9-11,13H,6-8,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,28)(H,23,29)/t9-,10-,11-,13-/m0/s1
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3.80E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis


J Med Chem 20: 1464-8 (1977)


Article DOI: 10.1021/jm00221a020
BindingDB Entry DOI: 10.7270/Q2WQ05BG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50016930
PNG
(CHEMBL3273008)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(N)=O
Show InChI InChI=1S/C18H30N6O7/c1-9(20-12(4)25)15(27)21-10(2)17(29)24-8-6-7-13(24)16(28)22-23(5)18(30)31-11(3)14(19)26/h9-11,13H,6-8H2,1-5H3,(H2,19,26)(H,20,25)(H,21,27)(H,22,28)/t9-,10-,11-,13-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis


J Med Chem 20: 1464-8 (1977)


Article DOI: 10.1021/jm00221a020
BindingDB Entry DOI: 10.7270/Q2WQ05BG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50016906
PNG
(CHEMBL3273009)
Show SMILES C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)OC(C)C(N)=O
Show InChI InChI=1S/C20H32N6O7/c1-11(22-17(29)14-7-5-9-25(14)13(3)27)19(31)26-10-6-8-15(26)18(30)23-24(4)20(32)33-12(2)16(21)28/h11-12,14-15H,5-10H2,1-4H3,(H2,21,28)(H,22,29)(H,23,30)/t11-,12?,14-,15-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis


J Med Chem 20: 1464-8 (1977)


Article DOI: 10.1021/jm00221a020
BindingDB Entry DOI: 10.7270/Q2WQ05BG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50016929
PNG
(CHEMBL3273011)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H34N6O7/c1-14(25-17(4)31)20(32)26-15(2)23(35)30-13-9-12-19(30)22(34)28-29(5)24(36)37-16(3)21(33)27-18-10-7-6-8-11-18/h6-8,10-11,14-16,19H,9,12-13H2,1-5H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t14-,15-,16-,19-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human granulocyte elastase using Ac-Ala-Ala-Pro-Ala-p-nitroanilide as substrate by Dixon plot analysis


J Med Chem 20: 1464-8 (1977)


Article DOI: 10.1021/jm00221a020
BindingDB Entry DOI: 10.7270/Q2WQ05BG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
compounds were evaluated for inhibitory activity against human Tachykinin receptor 1


J Med Chem 43: 1234-41 (2000)


Article DOI: 10.1021/jm990617v
BindingDB Entry DOI: 10.7270/Q2G73CZM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096519
PNG
(Benzoic acid (S)-2-(3,4-dichloro-phenyl)-4-(spiro[...)
Show SMILES Clc1ccc(cc1Cl)[C@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)COC(=O)c1ccccc1
Show InChI InChI=1S/C29H29Cl2NO3S/c30-25-11-10-22(18-26(25)31)23(19-35-28(33)21-6-2-1-3-7-21)12-15-32-16-13-29(14-17-32)20-36(34)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2/t23-,36?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 1000 ...


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096520
PNG
(Benzyl (S)-2-(3,4-dichloro-phenyl)-4-(spiro[1-benz...)
Show SMILES Clc1ccc(cc1Cl)[C@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)COCc1ccccc1
Show InChI InChI=1S/C29H31Cl2NO2S/c30-26-11-10-23(18-27(26)31)24(20-34-19-22-6-2-1-3-7-22)12-15-32-16-13-29(14-17-32)21-35(33)28-9-5-4-8-25(28)29/h1-11,18,24H,12-17,19-21H2/t24-,35?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 1000 ...


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281196
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 4-dipentyl...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCNCc1ccccc1OC)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C39H54N6O4/c1-4-6-16-26-42(27-17-7-5-2)38(47)43-28-29-44(39(48)45(33-19-10-8-11-20-33)34-21-12-9-13-22-34)35(31-43)37(46)41-25-24-40-30-32-18-14-15-23-36(32)49-3/h8-15,18-23,35,40H,4-7,16-17,24-31H2,1-3H3,(H,41,46)/t35-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281189
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 4-dipentyl...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCN(C)Cc1ccccc1OC)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H56N6O4/c1-5-7-17-26-43(27-18-8-6-2)39(48)44-29-30-45(40(49)46(34-20-11-9-12-21-34)35-22-13-10-14-23-35)36(32-44)38(47)41-25-28-42(3)31-33-19-15-16-24-37(33)50-4/h9-16,19-24,36H,5-8,17-18,25-32H2,1-4H3,(H,41,47)/t36-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281194
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-[(2-diet...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCN(CC)CC)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H54N6O3/c1-5-9-17-24-38(25-18-10-6-2)34(43)39-27-28-40(32(29-39)33(42)36-23-26-37(7-3)8-4)35(44)41(30-19-13-11-14-20-30)31-21-15-12-16-22-31/h11-16,19-22,32H,5-10,17-18,23-29H2,1-4H3,(H,36,42)/t32-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281198
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 4-dipentyl...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)N(C)CCN(C)Cc1ccccc1OC)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C41H58N6O4/c1-6-8-18-26-44(27-19-9-7-2)40(49)45-30-31-46(41(50)47(35-21-12-10-13-22-35)36-23-14-11-15-24-36)37(33-45)39(48)43(4)29-28-42(3)32-34-20-16-17-25-38(34)51-5/h10-17,20-25,37H,6-9,18-19,26-33H2,1-5H3/t37-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096515
PNG
((2S)-2-(3,4-dichlorophenyl)-1-[(N-methyl-N-phenyls...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-,37?/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096506
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(4-phenylphenyl...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C35H36Cl2N2O3S2/c1-38(44(41,42)30-14-11-27(12-15-30)26-7-3-2-4-8-26)24-29(28-13-16-32(36)33(37)23-28)17-20-39-21-18-35(19-22-39)25-43(40)34-10-6-5-9-31(34)35/h2-16,23,29H,17-22,24-25H2,1H3/t29-,43?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096535
PNG
(1'-[4-[4-chlorophenyl(methyl)sulfonamido]-3-(3,4-d...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)24-9-7-23(30)8-10-24)19-22(21-6-11-26(31)27(32)18-21)12-15-34-16-13-29(14-17-34)20-38(35)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-,38?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015885
PNG
(3-Acetoxymethyl-7-chloro-5,5,8-trioxo-5lambda*6*-t...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C14H18ClNO7S/c1-7(17)22-5-8-6-24(20,21)12-9(15)11(18)16(12)10(8)13(19)23-14(2,3)4/h9,12H,5-6H2,1-4H3/t9-,12+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096539
PNG
(1'-[3-(3,4-dichlorophenyl)-4-[4-methoxyphenyl(meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H34Cl2N2O4S2/c1-33(40(36,37)25-10-8-24(38-2)9-11-25)20-23(22-7-12-27(31)28(32)19-22)13-16-34-17-14-30(15-18-34)21-39(35)29-6-4-3-5-26(29)30/h3-12,19,23H,13-18,20-21H2,1-2H3/t23-,39?/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281187
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-[(3-diet...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCCN(CC)CC)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H56N6O3/c1-5-9-17-26-39(27-18-10-6-2)35(44)40-28-29-41(33(30-40)34(43)37-24-19-25-38(7-3)8-4)36(45)42(31-20-13-11-14-21-31)32-22-15-12-16-23-32/h11-16,20-23,33H,5-10,17-19,24-30H2,1-4H3,(H,37,43)/t33-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281200
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-[(2-dime...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCN(C)C)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H50N6O3/c1-5-7-15-22-36(23-16-8-6-2)32(41)37-25-26-38(30(27-37)31(40)34-21-24-35(3)4)33(42)39(28-17-11-9-12-18-28)29-19-13-10-14-20-29/h9-14,17-20,30H,5-8,15-16,21-27H2,1-4H3,(H,34,40)/t30-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281201
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-[(2-amin...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCN)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H46N6O3/c1-3-5-13-21-34(22-14-6-4-2)30(39)35-23-24-36(28(25-35)29(38)33-20-19-32)31(40)37(26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,28H,3-6,13-14,19-25,32H2,1-2H3,(H,33,38)/t28-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096509
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(2-naphthyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C33H34Cl2N2O3S2/c1-36(42(39,40)28-12-10-24-6-2-3-7-25(24)20-28)22-27(26-11-13-30(34)31(35)21-26)14-17-37-18-15-33(16-19-37)23-41(38)32-9-5-4-8-29(32)33/h2-13,20-21,27H,14-19,22-23H2,1H3/t27-,41?/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015871
PNG
(3-Acetoxymethyl-7-fluoro-5,5,8-trioxo-5lambda*6*-t...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](F)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C14H18FNO7S/c1-7(17)22-5-8-6-24(20,21)12-9(15)11(18)16(12)10(8)13(19)23-14(2,3)4/h9,12H,5-6H2,1-4H3/t9-,12+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096529
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(4-nitrophenyl)...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-9-7-23(8-10-24)34(35)36)19-22(21-6-11-26(30)27(31)18-21)12-15-33-16-13-29(14-17-33)20-41(37,38)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096536
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(2-thienyl)sulf...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C27H30Cl2N2O3S3/c1-30(37(33,34)26-7-4-16-35-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-36(32)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-,36?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096534
PNG
(1'-[3-(3,4-dichlorophenyl)-4-[1H-5-indolyl(methyl)...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C31H33Cl2N3O3S2/c1-35(41(38,39)25-7-9-29-23(18-25)10-14-34-29)20-24(22-6-8-27(32)28(33)19-22)11-15-36-16-12-31(13-17-36)21-40(37)30-5-3-2-4-26(30)31/h2-10,14,18-19,24,34H,11-13,15-17,20-21H2,1H3/t24-,40?/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096537
PNG
(1'-[4-[3-chlorophenyl(methyl)sulfonamido]-3-(3,4-d...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)24-6-4-5-23(30)18-24)19-22(21-9-10-26(31)27(32)17-21)11-14-34-15-12-29(13-16-34)20-38(35)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-,38?/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096530
PNG
(1'-[4-[2-chlorophenyl(methyl)sulfonamido]-3-(3,4-d...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)28-9-5-3-7-25(28)31)19-22(21-10-11-24(30)26(32)18-21)12-15-34-16-13-29(14-17-34)20-38(35)27-8-4-2-6-23(27)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-,38?/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096516
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(8-quinolyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)30-10-4-6-23-7-5-16-35-31(23)30)21-25(24-11-12-27(33)28(34)20-24)13-17-37-18-14-32(15-19-37)22-41(38)29-9-3-2-8-26(29)32/h2-12,16,20,25H,13-15,17-19,21-22H2,1H3/t25-,41?/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50226339
PNG
(CHEMBL33378)
Show SMILES OC(=O)Cc1ccc2Oc3ccccc3OCc2c1
Show InChI InChI=1S/C15H12O4/c16-15(17)8-10-5-6-12-11(7-10)9-18-13-3-1-2-4-14(13)19-12/h1-7H,8-9H2,(H,16,17)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase of ram seminal vesicle microsomes


J Med Chem 29: 1436-41 (1986)


Article DOI: 10.1021/jm00158a020
BindingDB Entry DOI: 10.7270/Q2X06974
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096512
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(phenyl)sulfona...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O4S2/c1-32(39(36,37)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-38(34,35)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50226348
PNG
(CHEMBL284705)
Show SMILES CC(C(O)=O)c1ccc2OCc3ccccc3Oc2c1
Show InChI InChI=1S/C16H14O4/c1-10(16(17)18)11-6-7-14-15(8-11)20-13-5-3-2-4-12(13)9-19-14/h2-8,10H,9H2,1H3,(H,17,18)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase of ram seminal vesicle microsomes


J Med Chem 29: 1436-41 (1986)


Article DOI: 10.1021/jm00158a020
BindingDB Entry DOI: 10.7270/Q2X06974
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096508
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(3-pyridyl)sulf...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccnc1
Show InChI InChI=1S/C28H31Cl2N3O3S2/c1-32(38(35,36)23-5-4-13-31-18-23)19-22(21-8-9-25(29)26(30)17-21)10-14-33-15-11-28(12-16-33)20-37(34)27-7-3-2-6-24(27)28/h2-9,13,17-18,22H,10-12,14-16,19-20H2,1H3/t22-,37?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096514
PNG
(1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihydrobenz...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C28H36Cl2N2O3S2/c1-31(37(34,35)23-6-2-3-7-23)19-22(21-10-11-25(29)26(30)18-21)12-15-32-16-13-28(14-17-32)20-36(33)27-9-5-4-8-24(27)28/h4-5,8-11,18,22-23H,2-3,6-7,12-17,19-20H2,1H3/t22-,36?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096528
PNG
(1'-[4-cyclohexyl(methyl)sulfonamido-3-(3,4-dichlor...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCCC1
Show InChI InChI=1S/C29H38Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h5-6,9-12,19,23-24H,2-4,7-8,13-18,20-21H2,1H3/t23-,37?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096511
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(2-thienyl)sulf...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C27H30Cl2N2O4S3/c1-30(38(34,35)26-7-4-16-36-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-37(32,33)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096532
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(3-quinolyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)26-18-24-6-2-4-8-30(24)35-20-26)21-25(23-10-11-28(33)29(34)19-23)12-15-37-16-13-32(14-17-37)22-41(38)31-9-5-3-7-27(31)32/h2-11,18-20,25H,12-17,21-22H2,1H3/t25-,41?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096523
PNG
(1'-[3-(3,4-dichlorophenyl)-4-ethyl(phenyl)sulfonam...)
Show SMILES CCN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H34Cl2N2O3S2/c1-2-34(39(36,37)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-38(35)29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-,38?/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50280912
PNG
((S)-4-Dipentylcarbamoyl-1-diphenylcarbamoyl-pipera...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(O)=O)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H40N4O4/c1-3-5-13-19-30(20-14-6-4-2)28(36)31-21-22-32(26(23-31)27(34)35)29(37)33(24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,26H,3-6,13-14,19-23H2,1-2H3,(H,34,35)/t26-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281192
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-[(2-acet...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCNC(C)=O)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H48N6O4/c1-4-6-14-22-36(23-15-7-5-2)32(42)37-24-25-38(30(26-37)31(41)35-21-20-34-27(3)40)33(43)39(28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,30H,4-7,14-15,20-26H2,1-3H3,(H,34,40)(H,35,41)/t30-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096538
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(3-nitrophenyl)...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-6-4-5-23(18-24)34(35)36)19-22(21-9-10-26(30)27(31)17-21)11-14-33-15-12-29(13-16-33)20-41(37,38)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096527
PNG
(1'-[3-(3,4-dichlorophenyl)-4-ethyl(phenyl)sulfonam...)
Show SMILES CCN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H34Cl2N2O4S2/c1-2-34(40(37,38)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-39(35,36)29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281193
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-({2-[(3,...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)N(C)CCN(C)Cc1cc(C)cc(C)c1)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H60N6O3/c1-7-9-17-23-45(24-18-10-8-2)41(50)46-27-28-47(42(51)48(37-19-13-11-14-20-37)38-21-15-12-16-22-38)39(33-46)40(49)44(6)26-25-43(5)32-36-30-34(3)29-35(4)31-36/h11-16,19-22,29-31,39H,7-10,17-18,23-28,32-33H2,1-6H3/t39-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281191
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-[(2-diis...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCN(C(C)C)C(C)C)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H58N6O3/c1-7-9-17-24-39(25-18-10-8-2)36(45)40-27-28-42(34(29-40)35(44)38-23-26-41(30(3)4)31(5)6)37(46)43(32-19-13-11-14-20-32)33-21-15-12-16-22-33/h11-16,19-22,30-31,34H,7-10,17-18,23-29H2,1-6H3,(H,38,44)/t34-/m0/s1
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n/an/a 217n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096505
PNG
(1'-[3-(3,4-dichlorophenyl)-4-phenylsulfonamido-(3S...)
Show SMILES Clc1ccc(cc1Cl)[C@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)CNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H30Cl2N2O3S2/c29-25-11-10-21(18-26(25)30)22(19-31-37(34,35)23-6-2-1-3-7-23)12-15-32-16-13-28(14-17-32)20-36(33)27-9-5-4-8-24(27)28/h1-11,18,22,31H,12-17,19-20H2/t22-,36?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281188
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 4-dipentyl...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCOC)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H47N5O4/c1-4-6-14-21-34(22-15-7-5-2)31(39)35-23-24-36(29(26-35)30(38)33-20-25-41-3)32(40)37(27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-13,16-19,29H,4-7,14-15,20-26H2,1-3H3,(H,33,38)/t29-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50280905
PNG
((S)-2-Hydroxymethyl-piperazine-1,4-dicarboxylic ac...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@H](CO)C1)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H42N4O3/c1-3-5-13-19-30(20-14-6-4-2)28(35)31-21-22-32(27(23-31)24-34)29(36)33(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,27,34H,3-6,13-14,19-24H2,1-2H3/t27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50281199
PNG
((S)-Piperazine-1,2,4-tricarboxylic acid 2-{[2-(ben...)
Show SMILES CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)N(C)CCN(C)Cc1ccccc1)C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H56N6O3/c1-5-7-18-26-43(27-19-8-6-2)39(48)44-30-31-45(40(49)46(35-22-14-10-15-23-35)36-24-16-11-17-25-36)37(33-44)38(47)42(4)29-28-41(3)32-34-20-12-9-13-21-34/h9-17,20-25,37H,5-8,18-19,26-33H2,1-4H3/t37-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells


Bioorg Med Chem Lett 3: 2707-2712 (1993)


Article DOI: 10.1016/S0960-894X(01)80747-2
BindingDB Entry DOI: 10.7270/Q23F4PKF
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015856
PNG
(3-Acetoxymethyl-7-formyloxy-5,5,8-trioxo-5lambda*6...)
Show SMILES CC(=O)OCC1=C(N2[C@@H]([C@@H](OC=O)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C15H19NO9S/c1-8(18)23-5-9-6-26(21,22)13-11(24-7-17)12(19)16(13)10(9)14(20)25-15(2,3)4/h7,11,13H,5-6H2,1-4H3/t11-,13+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme


J Med Chem 33: 2513-21 (1990)


Article DOI: 10.1021/jm00171a028
BindingDB Entry DOI: 10.7270/Q2Q81C2Q
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Ligand-Target Pair
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