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Compile Data Set for Download or QSAR

Found 757 hits with Last Name = 'wan' and Initial = 'bl'   
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
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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 0.00500n/an/an/an/an/an/an/an/a



Department of Medicinal Chemistry Merck & Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells

Bioorg Med Chem Lett 16: 2595-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.051
BindingDB Entry DOI: 10.7270/Q2HT2NX8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
B1 bradykinin 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 |t:22|
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
B1 bradykinin 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 |t:41|
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
B1 bradykinin 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 |c:4|
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
B1 bradykinin 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 |t:41|
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
B1 bradykinin 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 |r,t:27|
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
B1 bradykinin 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 |t:41|
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
B1 bradykinin 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
B1 bradykinin 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
Genome polyprotein


(Hepacivirus C)		BDBM50486093
PNG
(CHEMBL2203889)
Show SMILES CCOc1cc2O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N3CC(C3)OCCC\C=C\c3cc2c(cc3OC)n1)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:28|
Show InChI InChI=1S/C43H56N6O10S/c1-4-28-22-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-19-29-25-49(34)40(51)38(26-12-8-6-9-13-26)45-42(53)48-23-30(24-48)58-17-11-7-10-14-27-18-32-33(20-35(27)56-3)44-37(57-5-2)21-36(32)59-29/h4,10,14,18,20-21,26,28-31,34,38H,1,5-9,11-13,15-17,19,22-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/b14-10+/t28-,29-,34+,38+,43-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50479471
PNG
(CHEMBL491019 | MK-1107)
Show SMILES Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
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 0.220n/an/an/an/an/an/an/an/a



Merck Co.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay

J Med Chem 54: 7920-33 (2011)


Article DOI: 10.1021/jm2010173
BindingDB Entry DOI: 10.7270/Q2W66PMC
More data for this
Ligand-Target Pair
B1 bradykinin 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)


Article DOI: 10.1016/j.bmcl.2010.06.083
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 |r|
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50371333
PNG
(CHEMBL256671)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C19H16Cl2F4N2O4/c1-8(27-17(29)18(2,30)19(23,24)25)15-13(22)4-9(7-26-15)11-5-10(20)6-12(21)14(11)16(28)31-3/h4-8,30H,1-3H3,(H,27,29)/t8-,18-/m1/s1
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 0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells

Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50479470
PNG
(CHEMBL489586 | MK-4965)
Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
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 0.390n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay

Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50479470
PNG
(CHEMBL489586 | MK-4965)
Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
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 0.390n/an/an/an/an/an/an/an/a



Merck Co.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay

J Med Chem 54: 7920-33 (2011)


Article DOI: 10.1021/jm2010173
BindingDB Entry DOI: 10.7270/Q2W66PMC
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
B1 bradykinin 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 |(-8.05,-29.89,;-6.71,-30.66,;-5.95,-29.33,;-7.48,-31.99,;-5.38,-31.43,;-5.38,-32.96,;-6.71,-33.73,;-4.06,-33.75,;-4.05,-35.29,;-5.39,-36.06,;-5.39,-37.6,;-4.05,-38.36,;-2.73,-37.6,;-2.73,-36.06,;-1.41,-35.27,;-.08,-34.5,;1.27,-35.25,;1.28,-36.8,;2.61,-37.57,;3.96,-36.77,;3.94,-35.22,;2.59,-34.47,;5.36,-36.1,;6.75,-35.44,;4.51,-38.19,;6.05,-38.2,;6.81,-39.54,;6.03,-40.87,;4.48,-40.86,;3.73,-39.52,;2.19,-39.5,;.65,-39.51,;2.13,-37.97,;2.26,-41.04,)|
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 |r|
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486108
PNG
(CHEMBL2203884)
Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\CO2 |r,t:64|
Show InChI InChI=1S/C42H54N6O10S/c1-4-27-22-42(27,40(51)46-59(53,54)30-13-14-30)45-38(49)33-19-29-24-48(33)39(50)37(25-10-7-6-8-11-25)44-41(52)47-16-15-28(23-47)57-17-9-12-26-18-31-32(20-34(26)55-3)43-36(56-5-2)21-35(31)58-29/h4,9,12,18,20-21,25,27-30,33,37H,1,5-8,10-11,13-17,19,22-24H2,2-3H3,(H,44,52)(H,45,49)(H,46,51)/b12-9+/t27-,28+,29-,33+,37+,42-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50484635
PNG
(CHEMBL1939500)
Show SMILES Clc1cc(Oc2c(Cl)ccc3n(Cc4n[nH]c5ncccc45)nnc23)cc(c1)C#N
Show InChI InChI=1S/C20H11Cl2N7O/c21-12-6-11(9-23)7-13(8-12)30-19-15(22)3-4-17-18(19)26-28-29(17)10-16-14-2-1-5-24-20(14)27-25-16/h1-8H,10H2,(H,24,25,27)
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 0.430n/an/an/an/an/an/an/an/a



Merck Co.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay

J Med Chem 54: 7920-33 (2011)


Article DOI: 10.1021/jm2010173
BindingDB Entry DOI: 10.7270/Q2W66PMC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50371320
PNG
(CHEMBL271283)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1Cl)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C19H16Cl2F4N6O2/c1-8(27-17(32)18(2,33)19(23,24)25)15-12(21)4-9(7-26-15)11-5-10(20)6-13(22)14(11)16-28-30-31(3)29-16/h4-8,33H,1-3H3,(H,27,32)/t8-,18-/m1/s1
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 0.430n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells

Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50484496
PNG
(CHEMBL1928648)
Show SMILES Clc1cc(Oc2cc(Cc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C20H12Cl2N4O/c21-14-6-13(11-23)7-15(10-14)27-19-9-12(3-4-17(19)22)8-18-16-2-1-5-24-20(16)26-25-18/h1-7,9-10H,8H2,(H,24,25,26)
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 0.480n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay

Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
B1 bradykinin 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 |t:41|
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 wild type HIV1 reverse transcriptase by SPA assay

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


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50484632
PNG
(Mk-6186 | Mk6186)
Show SMILES Clc1cc(Oc2c(Cl)ccc3n(Cc4n[nH]c5ncccc45)ncc23)cc(c1)C#N
Show InChI InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
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 0.580n/an/an/an/an/an/an/an/a



Merck Co.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay

J Med Chem 54: 7920-33 (2011)


Article DOI: 10.1021/jm2010173
BindingDB Entry DOI: 10.7270/Q2W66PMC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50371332
PNG
(CHEMBL258324)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C19H16ClF5N6O2/c1-8(27-17(32)18(2,33)19(23,24)25)15-13(22)4-9(7-26-15)11-5-10(20)6-12(21)14(11)16-28-30-31(3)29-16/h4-8,33H,1-3H3,(H,27,32)/t8-,18-/m1/s1
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 0.590n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells

Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
B1 bradykinin 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 |(22.56,-44.3,;24.1,-44.29,;24.04,-42.76,;24.17,-45.83,;25.64,-44.31,;26.4,-45.64,;27.94,-45.66,;28.72,-44.32,;27.96,-42.99,;26.42,-42.98,;25.87,-41.55,;24.52,-42.35,;23.19,-41.58,;23.18,-40.04,;21.83,-39.28,;20.5,-40.06,;19.18,-40.84,;19.18,-42.39,;17.86,-43.15,;16.52,-42.38,;16.52,-40.84,;17.86,-40.07,;17.85,-38.53,;16.52,-37.75,;15.19,-38.51,;16.52,-36.21,;17.76,-35.31,;17.29,-33.85,;15.75,-33.85,;15.28,-35.31,;24.5,-39.26,;25.85,-40.01,;27.27,-40.88,;28.66,-40.23,)|
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)		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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50371321
PNG
(CHEMBL258326)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nc(C)no1
Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)30-33-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells

Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50229295
PNG
((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2...)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells

Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486101
PNG
(CHEMBL2203879)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])COC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23|
Show InChI InChI=1S/C42H53N5O11S/c1-4-27-20-42(27,40(50)46-59(52,53)29-14-15-29)45-38(48)32-17-28-21-47(32)39(49)37(24-10-7-6-8-11-24)44-41(51)58-35-23-55-22-26(35)13-9-12-25-16-30-31(18-33(25)54-3)43-36(56-5-2)19-34(30)57-28/h4,9,12,16,18-19,24,26-29,32,35,37H,1,5-8,10-11,13-15,17,20-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b12-9+/t26-,27-,28-,32+,35-,37+,42-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(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)


Article DOI: 10.1016/j.bmcl.2010.06.083
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486111
PNG
(CHEMBL2203888)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCC(CC1)OCCC\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.51,51.58,1.0,wD:49.54,8.44,t:24,(15.72,-7.19,;15.19,-8.98,;16.74,-8.96,;17.23,-10.43,;15.99,-11.35,;14.73,-10.45,;16.03,-12.89,;17.38,-13.63,;14.7,-13.69,;13.35,-12.94,;11.84,-15.21,;11.85,-16.54,;10.18,-15.2,;8.88,-16.01,;7.52,-15.29,;7.46,-13.75,;8.76,-12.92,;10.12,-13.66,;6.09,-13.03,;6.03,-11.49,;7.34,-10.67,;7.27,-9.13,;8.57,-8.31,;8.51,-6.78,;9.83,-5.96,;11.19,-6.69,;12.5,-5.86,;13.85,-6.58,;13.91,-8.13,;15.17,-5.76,;15.1,-4.21,;16.4,-3.38,;17.76,-4.1,;19.08,-3.28,;13.74,-3.51,;12.43,-4.32,;11.08,-3.6,;9.77,-4.42,;8.41,-3.69,;8.37,-2.15,;14.74,-15.23,;13.43,-16.03,;13.46,-17.56,;14.81,-18.3,;16.13,-17.5,;16.1,-15.96,;18.57,-11.17,;19.9,-10.37,;18.6,-12.71,;19.96,-13.45,;21.3,-14.2,;19.99,-15,;21.25,-15.86,;21.22,-17.4,;21.28,-12.66,;21.24,-11.12,;22.62,-13.41,;23.92,-12.59,;25.47,-12.55,;24.72,-13.9,;23.89,-11.05,;24.63,-9.69,;23.08,-9.74,)|
Show InChI InChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
B1 bradykinin 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)		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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50371322
PNG
(CHEMBL257729)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1-c1nc(C)no1
Show InChI InChI=1S/C20H16Cl2F4N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)30-33-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1
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 0.790n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells

Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486103
PNG
(CHEMBL2203874)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23|
Show InChI InChI=1S/C42H53N5O10S/c1-4-27-22-42(27,40(50)46-58(52,53)29-16-17-29)45-38(48)32-19-28-23-47(32)39(49)37(25-10-6-7-11-25)44-41(51)57-33-15-9-13-24(33)12-8-14-26-18-30-31(20-34(26)54-3)43-36(55-5-2)21-35(30)56-28/h4,8,14,18,20-21,24-25,27-29,32-33,37H,1,5-7,9-13,15-17,19,22-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b14-8+/t24-,27-,28-,32+,33-,37+,42-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50484629
PNG
(CHEMBL1939503)
Show SMILES Nc1ccc2c(Cn3nnc4c(Oc5cc(Cl)cc(c5)C#N)c(Cl)ccc34)n[nH]c2n1
Show InChI InChI=1S/C20H12Cl2N8O/c21-11-5-10(8-23)6-12(7-11)31-19-14(22)2-3-16-18(19)27-29-30(16)9-15-13-1-4-17(24)25-20(13)28-26-15/h1-7H,9H2,(H3,24,25,26,28)
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 0.940n/an/an/an/an/an/an/an/a



Merck Co.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay

J Med Chem 54: 7920-33 (2011)


Article DOI: 10.1021/jm2010173
BindingDB Entry DOI: 10.7270/Q2W66PMC
More data for this
Ligand-Target Pair
B1 bradykinin 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)


Article DOI: 10.1016/j.bmcl.2010.06.083
BindingDB Entry DOI: 10.7270/Q2TH8QJ4
More data for this
Ligand-Target Pair
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