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Compile Data Set for Download or QSAR

Found 177 hits with Last Name = 'su' and Initial = 'ds'   
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))
BDBM50156449
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES Clc1ccc2NC(=O)[C@@H](CC(=O)NCCc3ccc(cc3)C3=NCCN3)N(c2c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H28ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,17-18,28H,13-16,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to rhesus monkey Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156451
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES CN1CCN=C1c1ccc(CCNC(=O)C[C@H]2N(c3cc(Cl)ccc3NC2=O)S(=O)(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C32H30ClN5O4S/c1-37-17-16-35-31(37)23-8-6-21(7-9-23)14-15-34-30(39)20-29-32(40)36-27-13-11-25(33)19-28(27)38(29)43(41,42)26-12-10-22-4-2-3-5-24(22)18-26/h2-13,18-19,29H,14-17,20H2,1H3,(H,34,39)(H,36,40)/t29-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo rec...


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Oryctolagus cuniculus)
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to rabbit Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156448
PNG
(CHEMBL185811 | N-{2-[4-(1H-Imidazol-2-yl)-phenyl]-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C31H27N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,17-19,28H,15-16,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156450
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES Clc1ccc2NC(=O)[C@@H](CC(=O)NCCc3ccc(cc3)-c3ncc[nH]3)N(c2c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H26ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,15-18,28H,13-14,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243173
PNG
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)
Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484029
PNG
(CHEMBL1801258)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484039
PNG
(CHEMBL1800087)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484030
PNG
(CHEMBL1801256)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1
Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210360
PNG
(CHEMBL234096 | N-(2-((4-cyano-4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)12-19(34)33-18-6-3-11-31-20(18)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-5-17(16)23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34)
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0.400n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484045
PNG
(CHEMBL1801257)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1
Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse Transcriptase


(Human immunodeficiency virus 1)
BDBM50484030
PNG
(CHEMBL1801256)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1
Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Canis familiaris)
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to dog Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484045
PNG
(CHEMBL1801257)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1
Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484029
PNG
(CHEMBL1801258)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210361
PNG
(CHEMBL234097 | N-(2-((4-cyano-4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccccc1C1(CCC(CNc2ncccc2NC(=O)c2ccno2)CC1)C#N
Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-5-2-1-4-17(18)23(15-28)10-7-16(8-11-23)14-30-21-19(6-3-12-29-21)32-22(33)20-9-13-31-34-20/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,29,30)(H,32,33)
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0.600n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484030
PNG
(CHEMBL1801256)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1
Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484031
PNG
(CHEMBL1801255)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccc(cc3)C#N)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C24H14Cl2N4O2/c25-18-7-16(13-28)8-21(9-18)32-24-11-20(5-6-22(24)26)31-14-19-10-23(30-29-19)17-3-1-15(12-27)2-4-17/h1-11H,14H2,(H,29,30)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484032
PNG
(CHEMBL1801231)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccncc3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-7-14(12-25)8-19(9-16)30-22-11-18(1-2-20(22)24)29-13-17-10-21(28-27-17)15-3-5-26-6-4-15/h1-11H,13H2,(H,27,28)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse Transcriptase


(Human immunodeficiency virus 1)
BDBM50484029
PNG
(CHEMBL1801258)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse Transcriptase


(Human immunodeficiency virus 1)
BDBM50484045
PNG
(CHEMBL1801257)
Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1
Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484040
PNG
(CHEMBL1801228)
Show SMILES Cn1cc(cn1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1
Show InChI InChI=1S/C21H15Cl2N5O2/c1-28-11-14(10-25-28)20-7-16(26-27-20)12-29-17-2-3-19(23)21(8-17)30-18-5-13(9-24)4-15(22)6-18/h2-8,10-11H,12H2,1H3,(H,26,27)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243301
PNG
(CHEMBL454085 | Tetrahydrofuran-2-ylmethyl 4-{[(2-b...)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1)OCC1CCCO1
Show InChI InChI=1S/C25H24N2O6S/c28-24(18-7-2-1-3-8-18)22-10-4-5-11-23(22)27-34(30,31)21-14-12-19(13-15-21)26-25(29)33-17-20-9-6-16-32-20/h1-5,7-8,10-15,20,27H,6,9,16-17H2,(H,26,29)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484022
PNG
(CHEMBL1801223)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccccc3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C23H15Cl2N3O2/c24-17-8-15(13-26)9-20(10-17)30-23-12-19(6-7-21(23)25)29-14-18-11-22(28-27-18)16-4-2-1-3-5-16/h1-12H,14H2,(H,27,28)
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156452
PNG
(2-[(R)-1-(3,4-Dichloro-benzenesulfonyl)-3-oxo-1,2,...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)-n2ccnc2)C(=O)Nc2ccccc12
Show InChI InChI=1S/C27H23Cl2N5O4S/c28-21-10-9-20(15-22(21)29)39(37,38)34-24-4-2-1-3-23(24)32-27(36)25(34)16-26(35)31-12-11-18-5-7-19(8-6-18)33-14-13-30-17-33/h1-10,13-15,17,25H,11-12,16H2,(H,31,35)(H,32,36)/t25-/m1/s1
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1.09n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484023
PNG
(CHEMBL1801230)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3cccnc3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-6-14(11-25)7-19(8-16)30-22-10-18(3-4-20(22)24)29-13-17-9-21(28-27-17)15-2-1-5-26-12-15/h1-10,12H,13H2,(H,27,28)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243174
PNG
(CHEMBL488662 | N-(2-Benzoylphenyl)-4-[({[3-(3-fluo...)
Show SMILES FC1CCCN(CCCNC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)C1
Show InChI InChI=1S/C28H31FN4O4S/c29-22-10-6-18-33(20-22)19-7-17-30-28(35)31-23-13-15-24(16-14-23)38(36,37)32-26-12-5-4-11-25(26)27(34)21-8-2-1-3-9-21/h1-5,8-9,11-16,22,32H,6-7,10,17-20H2,(H2,30,31,35)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484039
PNG
(CHEMBL1800087)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484024
PNG
(CHEMBL1801227)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3cccs3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C21H13Cl2N3O2S/c22-14-6-13(11-24)7-17(8-14)28-20-10-16(3-4-18(20)23)27-12-15-9-19(26-25-15)21-2-1-5-29-21/h1-10H,12H2,(H,25,26)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210370
PNG
(CHEMBL388031 | N-(2-((4-cyano-4-(2,3-difluoropheny...)
Show SMILES Fc1cccc(c1F)C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)C#N
Show InChI InChI=1S/C22H21F5N4O/c23-16-4-1-3-15(19(16)24)21(13-28)8-6-14(7-9-21)12-30-20-17(5-2-10-29-20)31-18(32)11-22(25,26)27/h1-5,10,14H,6-9,11-12H2,(H,29,30)(H,31,32)
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2n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484035
PNG
(CHEMBL1801266)
Show SMILES Clc1ccc(cc1)-c1cnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1
Show InChI InChI=1S/C23H13Cl3N2O3/c24-16-3-1-15(2-4-16)22-12-28-23(31-22)13-29-18-5-6-20(26)21(10-18)30-19-8-14(11-27)7-17(25)9-19/h1-10,12H,13H2
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243227
PNG
(CHEMBL487876 | N-(2-Benzoyl-phenyl)-4-[3-(3-morpho...)
Show SMILES O=C(NCCCN1CCOCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C27H30N4O5S/c32-26(21-7-2-1-3-8-21)24-9-4-5-10-25(24)30-37(34,35)23-13-11-22(12-14-23)29-27(33)28-15-6-16-31-17-19-36-20-18-31/h1-5,7-14,30H,6,15-20H2,(H2,28,29,33)
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484043
PNG
(CHEMBL1801262)
Show SMILES COc1ccc(cc1)-c1noc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n1
Show InChI InChI=1S/C23H15Cl2N3O4/c1-29-17-4-2-15(3-5-17)23-27-22(32-28-23)13-30-18-6-7-20(25)21(11-18)31-19-9-14(12-26)8-16(24)10-19/h2-11H,13H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse Transcriptase


(Human immunodeficiency virus 1)
BDBM50484022
PNG
(CHEMBL1801223)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccccc3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C23H15Cl2N3O2/c24-17-8-15(13-26)9-20(10-17)30-23-12-19(6-7-21(23)25)29-14-18-11-22(28-27-18)16-4-2-1-3-5-16/h1-12H,14H2,(H,27,28)
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484026
PNG
(CHEMBL1801225)
Show SMILES Clc1cc(Oc2cc(OCc3cc(on3)-c3ccccc3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C23H14Cl2N2O3/c24-17-8-15(13-26)9-20(10-17)29-23-12-19(6-7-21(23)25)28-14-18-11-22(30-27-18)16-4-2-1-3-5-16/h1-12H,14H2
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243302
PNG
(CHEMBL454086 | Tetrahydrofuran-2-ylmethyl[4-({[2-(...)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccn1)OCC1CCCO1
Show InChI InChI=1S/C24H23N3O6S/c28-23(22-9-3-4-14-25-22)20-7-1-2-8-21(20)27-34(30,31)19-12-10-17(11-13-19)26-24(29)33-16-18-6-5-15-32-18/h1-4,7-14,18,27H,5-6,15-16H2,(H,26,29)
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243302
PNG
(CHEMBL454086 | Tetrahydrofuran-2-ylmethyl[4-({[2-(...)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccn1)OCC1CCCO1
Show InChI InChI=1S/C24H23N3O6S/c28-23(22-9-3-4-14-25-22)20-7-1-2-8-21(20)27-34(30,31)19-12-10-17(11-13-19)26-24(29)33-16-18-6-5-15-32-18/h1-4,7-14,18,27H,5-6,15-16H2,(H,26,29)
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484040
PNG
(CHEMBL1801228)
Show SMILES Cn1cc(cn1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1
Show InChI InChI=1S/C21H15Cl2N5O2/c1-28-11-14(10-25-28)20-7-16(26-27-20)12-29-17-2-3-19(23)21(8-17)30-18-5-13(9-24)4-15(22)6-18/h2-8,10-11H,12H2,1H3,(H,26,27)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50484033
PNG
(CHEMBL1801229)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccccn3)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C22H14Cl2N4O2/c23-15-7-14(12-25)8-18(9-15)30-22-11-17(4-5-19(22)24)29-13-16-10-21(28-27-16)20-3-1-2-6-26-20/h1-11H,13H2,(H,27,28)
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3.20n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse Transcriptase


(Human immunodeficiency virus 1)
BDBM50484031
PNG
(CHEMBL1801255)
Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccc(cc3)C#N)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C24H14Cl2N4O2/c25-18-7-16(13-28)8-21(9-18)32-24-11-20(5-6-22(24)26)31-14-19-10-23(30-29-19)17-3-1-15(12-27)2-4-17/h1-11H,14H2,(H,29,30)
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratory

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 20: 4328-32 (2010)


BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210364
PNG
(CHEMBL233887 | N-(2-((4-cyano-4-(2-(trifluorometho...)
Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C23H22F6N4O2/c24-22(25,26)12-19(34)33-17-5-3-11-31-20(17)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-6-18(16)35-23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34)
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3.60n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210363
PNG
(CHEMBL233886 | N-(2-((4-(2-chlorophenyl)-4-cyanocy...)
Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1Cl
Show InChI InChI=1S/C22H22ClF3N4O/c23-17-5-2-1-4-16(17)21(14-27)9-7-15(8-10-21)13-29-20-18(6-3-11-28-20)30-19(31)12-22(24,25)26/h1-6,11,15H,7-10,12-13H2,(H,28,29)(H,30,31)
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3.70n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210371
PNG
(CHEMBL388030 | N-(2-((4-cyano-4-(3-fluorophenyl)cy...)
Show SMILES Fc1cccc(c1)C1(CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1)C#N
Show InChI InChI=1S/C22H22F4N4O/c23-17-4-1-3-16(11-17)21(14-27)8-6-15(7-9-21)13-29-20-18(5-2-10-28-20)30-19(31)12-22(24,25)26/h1-5,10-11,15H,6-9,12-13H2,(H,28,29)(H,30,31)
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3.70n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
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