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Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'tinney' and Initial = 'e'   
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))		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)		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)		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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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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 0.400n/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)		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)		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
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)		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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 0.600n/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)		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
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)		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
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)		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
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
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
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
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
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)		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
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)		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
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
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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 4.20n/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)		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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 4.20n/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)		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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 4.40n/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)		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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 4.60n/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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 4.60n/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
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50484036
PNG
(CHEMBL1801265)
Show SMILES Clc1ccc(cc1)-c1nnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1
Show InChI InChI=1S/C22H12Cl3N3O3/c23-15-3-1-14(2-4-15)22-28-27-21(31-22)12-29-17-5-6-19(25)20(10-17)30-18-8-13(11-26)7-16(24)9-18/h1-10H,12H2
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 4.90n/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)		BDBM50484028
PNG
(CHEMBL1801263)
Show SMILES COc1ccc(cc1)-c1nnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1
Show InChI InChI=1S/C23H15Cl2N3O4/c1-29-17-4-2-15(3-5-17)23-28-27-22(32-23)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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 5.20n/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)		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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 5.20n/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)		BDBM50484041
PNG
(CHEMBL1801254)
Show SMILES [O-][n+]1ccc(cc1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1
Show InChI InChI=1S/C22H14Cl2N4O3/c23-16-7-14(12-25)8-19(9-16)31-22-11-18(1-2-20(22)24)30-13-17-10-21(27-26-17)15-3-5-28(29)6-4-15/h1-11H,13H2,(H,26,27)
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 5.30n/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)		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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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))		BDBM50243226
PNG
(CHEMBL486052 | N-(2-Benzoyl-phenyl)-4-{3-[3-(3,3-d...)
Show SMILES FC1(F)CCCN(CCCNC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)C1
Show InChI InChI=1S/C28H30F2N4O4S/c29-28(30)16-6-18-34(20-28)19-7-17-31-27(36)32-22-12-14-23(15-13-22)39(37,38)33-25-11-5-4-10-24(25)26(35)21-8-2-1-3-9-21/h1-5,8-15,33H,6-7,16-20H2,(H2,31,32,36)
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 5.60n/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)		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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 6.70n/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)		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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 8.5n/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
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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 8.90n/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)		BDBM50484028
PNG
(CHEMBL1801263)
Show SMILES COc1ccc(cc1)-c1nnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1
Show InChI InChI=1S/C23H15Cl2N3O4/c1-29-17-4-2-15(3-5-17)23-28-27-22(32-23)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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 9.30n/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)		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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 9.60n/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
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