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Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'sandhu' and Initial = 'p'   
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20|
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20|
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370216
PNG
(CHEMBL1744084)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C34H41N7O2/c1-2-20-41-30-11-7-6-10-29(30)31(25-8-4-3-5-9-25)37-32(33(41)42)38-34(43)36-26-12-14-27(15-13-26)39-21-23-40(24-22-39)28-16-18-35-19-17-28/h6-7,10-19,25,32H,2-5,8-9,20-24H2,1H3,(H2,36,38,43)/t32-/m0/s1
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1.33n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370213
PNG
(CHEMBL1744083)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O |r,c:20|
Show InChI InChI=1S/C37H46N6O2/c1-2-23-43-34-14-8-7-13-32(34)33(20-15-28-11-5-3-6-12-28)39-35(36(43)44)40-37(45)38-29-16-18-30(19-17-29)42-26-21-31(22-27-42)41-24-9-4-10-25-41/h3,5-8,11-14,16-19,31,35H,2,4,9-10,15,20-27H2,1H3,(H2,38,40,45)/t35-/m0/s1
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1.37n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM85845
PNG
(N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)...)
Show SMILES CC[C@H](NC(=O)c1c(OCC(O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 314-23 (2002)


Article DOI: 10.1124/jpet.300.1.314
BindingDB Entry DOI: 10.7270/Q2SB449D
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370213
PNG
(CHEMBL1744083)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O |r,c:20|
Show InChI InChI=1S/C37H46N6O2/c1-2-23-43-34-14-8-7-13-32(34)33(20-15-28-11-5-3-6-12-28)39-35(36(43)44)40-37(45)38-29-16-18-30(19-17-29)42-26-21-31(22-27-42)41-24-9-4-10-25-41/h3,5-8,11-14,16-19,31,35H,2,4,9-10,15,20-27H2,1H3,(H2,38,40,45)/t35-/m0/s1
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1.97n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM85845
PNG
(N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)...)
Show SMILES CC[C@H](NC(=O)c1c(OCC(O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 314-23 (2002)


Article DOI: 10.1124/jpet.300.1.314
BindingDB Entry DOI: 10.7270/Q2SB449D
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370215
PNG
(CHEMBL1744082)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m0/s1
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5.73n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370217
PNG
(CHEMBL1744085)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)c1ccc(C)cc1 |r,c:11|
Show InChI InChI=1S/C36H44N6O2/c1-3-21-42-32-10-6-5-9-31(32)33(27-13-11-26(2)12-14-27)38-34(35(42)43)39-36(44)37-28-15-17-29(18-16-28)41-24-19-30(20-25-41)40-22-7-4-8-23-40/h5-6,9-18,30,34H,3-4,7-8,19-25H2,1-2H3,(H2,37,39,44)/t34-/m0/s1
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13.4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370217
PNG
(CHEMBL1744085)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)c1ccc(C)cc1 |r,c:11|
Show InChI InChI=1S/C36H44N6O2/c1-3-21-42-32-10-6-5-9-31(32)33(27-13-11-26(2)12-14-27)38-34(35(42)43)39-36(44)37-28-15-17-29(18-16-28)41-24-19-30(20-25-41)40-22-7-4-8-23-40/h5-6,9-18,30,34H,3-4,7-8,19-25H2,1-2H3,(H2,37,39,44)/t34-/m0/s1
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Neurokinin 3 receptor


(mouse)
BDBM85845
PNG
(N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)...)
Show SMILES CC[C@H](NC(=O)c1c(OCC(O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
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17.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 314-23 (2002)


Article DOI: 10.1124/jpet.300.1.314
BindingDB Entry DOI: 10.7270/Q2SB449D
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370215
PNG
(CHEMBL1744082)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127445
PNG
(1-(5-Cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-benz...)
Show SMILES CCCN1c2ccccc2C(=NC(NC(=O)Nc2ccc(cc2)N2CCC(CC2)N(C)C)C1=O)C1CCCCC1 |c:11|
Show InChI InChI=1S/C32H44N6O2/c1-4-20-38-28-13-9-8-12-27(28)29(23-10-6-5-7-11-23)34-30(31(38)39)35-32(40)33-24-14-16-26(17-15-24)37-21-18-25(19-22-37)36(2)3/h8-9,12-17,23,25,30H,4-7,10-11,18-22H2,1-3H3,(H2,33,35,40)
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28n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127446
PNG
(1-(2-Oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-benzo...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=NC(NC(=O)Nc2ccc(cc2)N2CCC(CC2)c2ccncc2)C1=O |c:20|
Show InChI InChI=1S/C37H40N6O2/c1-2-24-43-34-11-7-6-10-32(34)33(17-12-27-8-4-3-5-9-27)40-35(36(43)44)41-37(45)39-30-13-15-31(16-14-30)42-25-20-29(21-26-42)28-18-22-38-23-19-28/h3-11,13-16,18-19,22-23,29,35H,2,12,17,20-21,24-26H2,1H3,(H2,39,41,45)
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55n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Neurokinin 3 receptor


(mouse)
BDBM85845
PNG
(N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)...)
Show SMILES CC[C@H](NC(=O)c1c(OCC(O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
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82.4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 314-23 (2002)


Article DOI: 10.1124/jpet.300.1.314
BindingDB Entry DOI: 10.7270/Q2SB449D
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127442
PNG
(1-(5-Cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-benz...)
Show SMILES CCCN1c2ccccc2C(=NC(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2cccnc2)C1=O)C1CCCCC1 |c:11|
Show InChI InChI=1S/C34H41N7O2/c1-2-19-41-30-13-7-6-12-29(30)31(25-9-4-3-5-10-25)37-32(33(41)42)38-34(43)36-26-14-16-27(17-15-26)39-20-22-40(23-21-39)28-11-8-18-35-24-28/h6-8,11-18,24-25,32H,2-5,9-10,19-23H2,1H3,(H2,36,38,43)
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85n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127448
PNG
(1-(5-Cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-benz...)
Show SMILES CCCN1c2ccccc2C(=NC(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccccn2)C1=O)C1CCCCC1 |c:11|
Show InChI InChI=1S/C34H41N7O2/c1-2-20-41-29-13-7-6-12-28(29)31(25-10-4-3-5-11-25)37-32(33(41)42)38-34(43)36-26-15-17-27(18-16-26)39-21-23-40(24-22-39)30-14-8-9-19-35-30/h6-9,12-19,25,32H,2-5,10-11,20-24H2,1H3,(H2,36,38,43)
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97.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127449
PNG
(CHEMBL30525 | iN-(4-[1,4']Bipiperidinyl-1'-yl-phen...)
Show SMILES O=C(CCCN1c2ccccc2C(=NCC1=O)C1CCCCC1)Nc1ccc(cc1)N1CCC(CC1)N1CCCCC1 |c:13|
Show InChI InChI=1S/C35H47N5O2/c41-33(37-28-15-17-29(18-16-28)39-24-19-30(20-25-39)38-21-7-2-8-22-38)14-9-23-40-32-13-6-5-12-31(32)35(36-26-34(40)42)27-10-3-1-4-11-27/h5-6,12-13,15-18,27,30H,1-4,7-11,14,19-26H2,(H,37,41)
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141n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370214
PNG
(CHEMBL1788318)
Show SMILES CCCN1c2ccccc2C(=N[C@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m1/s1
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1.02E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
TACR2


(mouse)
BDBM85845
PNG
(N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)...)
Show SMILES CC[C@H](NC(=O)c1c(OCC(O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
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2.33E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 314-23 (2002)


Article DOI: 10.1124/jpet.300.1.314
BindingDB Entry DOI: 10.7270/Q2SB449D
More data for this
Ligand-Target Pair
TACR2


(mouse)
BDBM85845
PNG
(N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)...)
Show SMILES CC[C@H](NC(=O)c1c(OCC(O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
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5.25E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 314-23 (2002)


Article DOI: 10.1124/jpet.300.1.314
BindingDB Entry DOI: 10.7270/Q2SB449D
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127444
PNG
(1-(5-Cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-benz...)
Show SMILES CCCN1c2ccccc2C(=NC(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccccc2)C1=O)C1CCCCC1 |c:11|
Show InChI InChI=1S/C35H42N6O2/c1-2-21-41-31-16-10-9-15-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-17-19-29(20-18-27)40-24-22-39(23-25-40)28-13-7-4-8-14-28/h4,7-10,13-20,26,33H,2-3,5-6,11-12,21-25H2,1H3,(H2,36,38,43)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM85845
PNG
(N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)...)
Show SMILES CC[C@H](NC(=O)c1c(OCC(O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 314-23 (2002)


Article DOI: 10.1124/jpet.300.1.314
BindingDB Entry DOI: 10.7270/Q2SB449D
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127447
PNG
(1-(5-Cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-benz...)
Show SMILES CCCN1c2ccccc2C(=NC(NC(=O)Nc2ccc(cc2)N2CCCCC2)C1=O)C1CCCCC1 |c:11|
Show InChI InChI=1S/C30H39N5O2/c1-2-19-35-26-14-8-7-13-25(26)27(22-11-5-3-6-12-22)32-28(29(35)36)33-30(37)31-23-15-17-24(18-16-23)34-20-9-4-10-21-34/h7-8,13-18,22,28H,2-6,9-12,19-21H2,1H3,(H2,31,33,37)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20|
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50326709
PNG
((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20|
Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370213
PNG
(CHEMBL1744083)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O |r,c:20|
Show InChI InChI=1S/C37H46N6O2/c1-2-23-43-34-14-8-7-13-32(34)33(20-15-28-11-5-3-6-12-28)39-35(36(43)44)40-37(45)38-29-16-18-30(19-17-29)42-26-21-31(22-27-42)41-24-9-4-10-25-41/h3,5-8,11-14,16-19,31,35H,2,4,9-10,15,20-27H2,1H3,(H2,38,40,45)/t35-/m0/s1
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n/an/a 4.83n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370213
PNG
(CHEMBL1744083)
Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O |r,c:20|
Show InChI InChI=1S/C37H46N6O2/c1-2-23-43-34-14-8-7-13-32(34)33(20-15-28-11-5-3-6-12-28)39-35(36(43)44)40-37(45)38-29-16-18-30(19-17-29)42-26-21-31(22-27-42)41-24-9-4-10-25-41/h3,5-8,11-14,16-19,31,35H,2,4,9-10,15,20-27H2,1H3,(H2,38,40,45)/t35-/m0/s1
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n/an/a 7.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370216
PNG
(CHEMBL1744084)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C34H41N7O2/c1-2-20-41-30-11-7-6-10-29(30)31(25-8-4-3-5-9-25)37-32(33(41)42)38-34(43)36-26-12-14-27(15-13-26)39-21-23-40(24-22-39)28-16-18-35-19-17-28/h6-7,10-19,25,32H,2-5,8-9,20-24H2,1H3,(H2,36,38,43)/t32-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370216
PNG
(CHEMBL1744084)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C34H41N7O2/c1-2-20-41-30-11-7-6-10-29(30)31(25-8-4-3-5-9-25)37-32(33(41)42)38-34(43)36-26-12-14-27(15-13-26)39-21-23-40(24-22-39)28-16-18-35-19-17-28/h6-7,10-19,25,32H,2-5,8-9,20-24H2,1H3,(H2,36,38,43)/t32-/m0/s1
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n/an/a 24.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370215
PNG
(CHEMBL1744082)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370217
PNG
(CHEMBL1744085)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)c1ccc(C)cc1 |r,c:11|
Show InChI InChI=1S/C36H44N6O2/c1-3-21-42-32-10-6-5-9-31(32)33(27-13-11-26(2)12-14-27)38-34(35(42)43)39-36(44)37-28-15-17-29(18-16-28)41-24-19-30(20-25-41)40-22-7-4-8-23-40/h5-6,9-18,30,34H,3-4,7-8,19-25H2,1-2H3,(H2,37,39,44)/t34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
BDKRB1


(RAT)
BDBM50370215
PNG
(CHEMBL1744082)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370217
PNG
(CHEMBL1744085)
Show SMILES CCCN1c2ccccc2C(=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)c1ccc(C)cc1 |r,c:11|
Show InChI InChI=1S/C36H44N6O2/c1-3-21-42-32-10-6-5-9-31(32)33(27-13-11-26(2)12-14-27)38-34(35(42)43)39-36(44)37-28-15-17-29(18-16-28)41-24-19-30(20-25-41)40-22-7-4-8-23-40/h5-6,9-18,30,34H,3-4,7-8,19-25H2,1-2H3,(H2,37,39,44)/t34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50127445
PNG
(1-(5-Cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-benz...)
Show SMILES CCCN1c2ccccc2C(=NC(NC(=O)Nc2ccc(cc2)N2CCC(CC2)N(C)C)C1=O)C1CCCCC1 |c:11|
Show InChI InChI=1S/C32H44N6O2/c1-4-20-38-28-13-9-8-12-27(28)29(23-10-6-5-7-11-23)34-30(31(38)39)35-32(40)33-24-14-16-26(17-15-24)37-21-18-25(19-22-37)36(2)3/h8-9,12-17,23,25,30H,4-7,10-11,18-22H2,1-3H3,(H2,33,35,40)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50370214
PNG
(CHEMBL1788318)
Show SMILES CCCN1c2ccccc2C(=N[C@H](NC(=O)Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)C1=O)C1CCCCC1 |r,c:11|
Show InChI InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay


J Med Chem 46: 1803-6 (2003)


Article DOI: 10.1021/jm034020y
BindingDB Entry DOI: 10.7270/Q29P32C6
More data for this
Ligand-Target Pair