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Compile Data Set for Download or QSAR

Found 228 hits with Last Name = 'kinnick' and Initial = 'md'   
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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2156
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(1,3-dioxo-2,3-dihyd...)
Show SMILES Clc1ccc(NC(=S)NCCN2C(=O)c3ccccc3C2=O)nc1
Show InChI InChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1890
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(2,6-difluorophenyl)e...)
Show SMILES Fc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2139
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O2S/c1-22-12-4-5-13(23-2)15(18)11(12)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2132
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2-cyano-6-fluoro-3-m...)
Show SMILES COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
Show InChI InChI=1S/C16H14BrFN4OS/c1-23-14-4-3-13(18)11(12(14)8-19)6-7-20-16(24)22-15-5-2-10(17)9-21-15/h2-5,9H,6-7H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1890
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(2,6-difluorophenyl)e...)
Show SMILES Fc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2142
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(6-chloro-3-ethoxy-2-...)
Show SMILES CCOc1ccc(Cl)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2143
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophen...)
Show SMILES Fc1cc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c(F)c1
Show InChI InChI=1S/C14H11ClF3N3S/c15-8-1-2-13(20-7-8)21-14(22)19-4-3-10-11(17)5-9(16)6-12(10)18/h1-2,5-7H,3-4H2,(H2,19,20,21,22)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2159
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(4,7-dichloro-1,3-di...)
Show SMILES Clc1ccc(NC(=S)NCCN2C(=O)c3c(C2=O)c(Cl)ccc3Cl)nc1
Show InChI InChI=1S/C16H11Cl3N4O2S/c17-8-1-4-11(21-7-8)22-16(26)20-5-6-23-14(24)12-9(18)2-3-10(19)13(12)15(23)25/h1-4,7H,5-6H2,(H2,20,21,22,26)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2131
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2-cyano-3-ethoxy-6-f...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
Show InChI InChI=1S/C17H16BrFN4OS/c1-2-24-15-5-4-14(19)12(13(15)9-20)7-8-21-17(25)23-16-6-3-11(18)10-22-16/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50082933
PNG
(CHEMBL323720 | [6-(4-Carbamimidoyl-benzoylamino)-c...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2OC(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H19N3O4/c20-18(21)11-1-3-12(4-2-11)19(25)22-14-6-8-16-13(9-14)5-7-15(26-16)10-17(23)24/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,25)(H,23,24)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin (GP IIb-IIIa)


J Med Chem 42: 4875-89 (1999)


BindingDB Entry DOI: 10.7270/Q2NC60DZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50082933
PNG
(CHEMBL323720 | [6-(4-Carbamimidoyl-benzoylamino)-c...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2OC(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H19N3O4/c20-18(21)11-1-3-12(4-2-11)19(25)22-14-6-8-16-13(9-14)5-7-15(26-16)10-17(23)24/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,25)(H,23,24)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA


Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50082930
PNG
(CHEMBL117662 | [6-(4-Carbamimidoyl-benzoylamino)-1...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2C(=O)C(CC(O)=O)CCc2c1
Show InChI InChI=1S/C20H19N3O4/c21-19(22)11-1-3-12(4-2-11)20(27)23-15-7-8-16-13(9-15)5-6-14(18(16)26)10-17(24)25/h1-4,7-9,14H,5-6,10H2,(H3,21,22)(H,23,27)(H,24,25)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA


Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50082930
PNG
(CHEMBL117662 | [6-(4-Carbamimidoyl-benzoylamino)-1...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2C(=O)C(CC(O)=O)CCc2c1
Show InChI InChI=1S/C20H19N3O4/c21-19(22)11-1-3-12(4-2-11)20(27)23-15-7-8-16-13(9-15)5-6-14(18(16)26)10-17(24)25/h1-4,7-9,14H,5-6,10H2,(H3,21,22)(H,23,27)(H,24,25)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin (GP IIb-IIIa)


J Med Chem 42: 4875-89 (1999)


BindingDB Entry DOI: 10.7270/Q2NC60DZ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2153
PNG
(3-[2-(2H-1,2,3-benzotriazol-2-yl)ethyl]-1-(5-bromo...)
Show SMILES Brc1ccc(NC(=S)NCCn2nc3ccccc3n2)nc1
Show InChI InChI=1S/C14H13BrN6S/c15-10-5-6-13(17-9-10)18-14(22)16-7-8-21-19-11-3-1-2-4-12(11)20-21/h1-6,9H,7-8H2,(H2,16,17,18,22)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50058914
PNG
(CHEMBL303597 | [6-(4-Carbamimidoyl-benzoylamino)-1...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2C(=O)N(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H18N4O4/c20-17(21)11-1-3-12(4-2-11)18(26)22-14-5-6-15-13(9-14)7-8-23(19(15)27)10-16(24)25/h1-6,9H,7-8,10H2,(H3,20,21)(H,22,26)(H,24,25)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin (GP IIb-IIIa)


J Med Chem 42: 4875-89 (1999)


BindingDB Entry DOI: 10.7270/Q2NC60DZ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2138
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2,3-difluoro-6-metho...)
Show SMILES COc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)14(18)10(12)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1891
PNG
(1-[2-(2,6-difluorophenyl)ethyl]-3-(5-methylpyridin...)
Show SMILES Cc1ccc(NC(=S)NCCc2c(F)cccc2F)nc1
Show InChI InChI=1S/C15H15F2N3S/c1-10-5-6-14(19-9-10)20-15(21)18-8-7-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H2,18,19,20,21)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2133
PNG
(3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-1-(5...)
Show SMILES COc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1C#N
Show InChI InChI=1S/C17H14FN5OS/c1-24-15-4-3-14(18)12(13(15)9-20)6-7-21-17(25)23-16-5-2-11(8-19)10-22-16/h2-5,10H,6-7H2,1H3,(H2,21,22,23,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50085605
PNG
(CHEMBL126411 | [6-(4-Carbamimidoyl-2-fluoro-benzoy...)
Show SMILES NC(=N)c1ccc(C(=O)Nc2ccc3C(=O)C(CC(O)=O)CCc3c2)c(F)c1
Show InChI InChI=1S/C20H18FN3O4/c21-16-8-12(19(22)23)3-5-15(16)20(28)24-13-4-6-14-10(7-13)1-2-11(18(14)27)9-17(25)26/h3-8,11H,1-2,9H2,(H3,22,23)(H,24,28)(H,25,26)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA


Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2149
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(3-fluorofuran-2-yl)...)
Show SMILES Fc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C12H11ClFN3OS/c13-8-1-2-11(16-7-8)17-12(19)15-5-3-10-9(14)4-6-18-10/h1-2,4,6-7H,3,5H2,(H2,15,16,17,19)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2124
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(3-ethoxy-2,6-difluor...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2138
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2,3-difluoro-6-metho...)
Show SMILES COc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)14(18)10(12)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2125
PNG
(1-(5-bromopyridin-2-yl)-3-{2-[2,6-difluoro-3-(meth...)
Show SMILES COCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H16BrF2N3OS/c1-23-9-10-2-4-13(18)12(15(10)19)6-7-20-16(24)22-14-5-3-11(17)8-21-14/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1892
PNG
(1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methylpy...)
Show SMILES CCOc1cccc(F)c1CCNC(=S)Nc1ccc(C)cn1
Show InChI InChI=1S/C17H20FN3OS/c1-3-22-15-6-4-5-14(18)13(15)9-10-19-17(23)21-16-8-7-12(2)11-20-16/h4-8,11H,3,9-10H2,1-2H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50082931
PNG
(CHEMBL148205 | [6-(4-Carbamimidoyl-benzoylamino)-3...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2CN(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H20N4O3/c20-18(21)12-1-3-13(4-2-12)19(26)22-16-6-5-15-10-23(11-17(24)25)8-7-14(15)9-16/h1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25)
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Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin (GP IIb-IIIa)


J Med Chem 42: 4875-89 (1999)


BindingDB Entry DOI: 10.7270/Q2NC60DZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50082932
PNG
(CHEMBL147258 | [6-(4-Carbamimidoyl-benzoylamino)-1...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2CC(CC(O)=O)CCc2c1
Show InChI InChI=1S/C20H21N3O3/c21-19(22)13-3-5-14(6-4-13)20(26)23-17-8-7-15-9-12(10-18(24)25)1-2-16(15)11-17/h3-8,11-12H,1-2,9-10H2,(H3,21,22)(H,23,26)(H,24,25)
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Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin (GP IIb-IIIa)


J Med Chem 42: 4875-89 (1999)


BindingDB Entry DOI: 10.7270/Q2NC60DZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50085612
PNG
(CHEMBL126485 | [6-(4-Carbamimidoyl-2,6-difluoro-be...)
Show SMILES NC(=N)c1cc(F)c(C(=O)Nc2ccc3C(=O)C(CC(O)=O)CCc3c2)c(F)c1
Show InChI InChI=1S/C20H17F2N3O4/c21-14-6-11(19(23)24)7-15(22)17(14)20(29)25-12-3-4-13-9(5-12)1-2-10(18(13)28)8-16(26)27/h3-7,10H,1-2,8H2,(H3,23,24)(H,25,29)(H,26,27)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA


Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2128
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1Cl
Show InChI InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2140
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(3-ethoxy-2-fluoro-6...)
Show SMILES CCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C17H19ClFN3O2S/c1-3-24-14-6-5-13(23-2)12(16(14)19)8-9-20-17(25)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2129
PNG
(1-(4-chloro-1,2-dihydropyridazin-1-yl)-3-[2-(2-chl...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)NN2C=CC(Cl)C=N2)c1Cl |c:16,20|
Show InChI InChI=1S/C15H17Cl2FN4OS/c1-2-23-13-4-3-12(18)11(14(13)17)5-7-19-15(24)21-22-8-6-10(16)9-20-22/h3-4,6,8-10H,2,5,7H2,1H3,(H2,19,21,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2134
PNG
(1-(4-chloro-1,2-dihydropyridazin-1-yl)-3-[2-(2-cya...)
Show SMILES COc1ccc(F)c(CCNC(=S)NN2C=CC(Cl)C=N2)c1C#N |c:15,19|
Show InChI InChI=1S/C15H15ClFN5OS/c1-23-14-3-2-13(17)11(12(14)8-18)4-6-19-15(24)21-22-7-5-10(16)9-20-22/h2-3,5,7,9-10H,4,6H2,1H3,(H2,19,21,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2135
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2,5-dimethoxyphenyl...)
Show SMILES COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1
Show InChI InChI=1S/C16H18ClN3O2S/c1-21-13-4-5-14(22-2)11(9-13)7-8-18-16(23)20-15-6-3-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2137
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(6-ethoxy-2,3-difluor...)
Show SMILES CCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)15(19)11(13)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1888
PNG
(1-[2-(2,6-difluorophenyl)ethyl]-3-(4-ethyl-1,3-thi...)
Show SMILES CCc1csc(NC(=S)NCCc2c(F)cccc2F)n1
Show InChI InChI=1S/C14H15F2N3S2/c1-2-9-8-21-14(18-9)19-13(20)17-7-6-10-11(15)4-3-5-12(10)16/h3-5,8H,2,6-7H2,1H3,(H2,17,18,19,20)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2157
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C16H16Cl2FN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1893
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(2-ethoxy-6-fluorophe...)
Show SMILES CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2123
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluoro-3-metho...)
Show SMILES COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1893
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(2-ethoxy-6-fluorophe...)
Show SMILES CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1917
PNG
(1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-1,3-thiazol...)
Show SMILES Fc1cccc(Cl)c1CCNC(=S)Nc1nccs1
Show InChI InChI=1S/C12H11ClFN3S2/c13-9-2-1-3-10(14)8(9)4-5-15-11(18)17-12-16-6-7-19-12/h1-3,6-7H,4-5H2,(H2,15,16,17,18)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1889
PNG
(3-(4-cyano-1,3-thiazol-2-yl)-1-[2-(2,6-difluorophe...)
Show SMILES Fc1cccc(F)c1CCNC(=S)Nc1nc(cs1)C#N
Show InChI InChI=1S/C13H10F2N4S2/c14-10-2-1-3-11(15)9(10)4-5-17-12(20)19-13-18-8(6-16)7-21-13/h1-3,7H,4-5H2,(H2,17,18,19,20)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2141
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(6-fluoro-2,3-dimetho...)
Show SMILES COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1OC
Show InChI InChI=1S/C16H17BrFN3O2S/c1-22-13-5-4-12(18)11(15(13)23-2)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2122
PNG
(1-(5-bromopyridin-2-yl)-3-{2-[3-(dimethylamino)-2,...)
Show SMILES CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H17BrF2N4S/c1-23(2)13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2145
PNG
(1-(5-bromopyridin-2-yl)-3-{2-[3-cyano-4-(dimethyla...)
Show SMILES CN(C)c1ccc(CCNC(=S)Nc2ccc(Br)cn2)c(F)c1C#N
Show InChI InChI=1S/C17H17BrFN5S/c1-24(2)14-5-3-11(16(19)13(14)9-20)7-8-21-17(25)23-15-6-4-12(18)10-22-15/h3-6,10H,7-8H2,1-2H3,(H2,21,22,23,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2127
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(I)cn2)c1Cl
Show InChI InChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2121
PNG
(1-(5-chloropyridin-2-yl)-3-{2-[3-(dimethylamino)-2...)
Show SMILES CN(C)c1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClF2N4S/c1-23(2)13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2142
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(6-chloro-3-ethoxy-2-...)
Show SMILES CCOc1ccc(Cl)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2120
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(3-cyano-2,6-difluor...)
Show SMILES Fc1ccc(C#N)c(F)c1CCNC(=S)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C15H11ClF2N4S/c16-10-2-4-13(21-8-10)22-15(23)20-6-5-11-12(17)3-1-9(7-19)14(11)18/h1-4,8H,5-6H2,(H2,20,21,22,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50085611
PNG
(CHEMBL127680 | {6-[(6-Carbamimidoyl-pyridine-3-car...)
Show SMILES NC(=N)c1ccc(cn1)C(=O)Nc1ccc2C(=O)C(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H18N4O4/c20-18(21)15-6-3-12(9-22-15)19(27)23-13-4-5-14-10(7-13)1-2-11(17(14)26)8-16(24)25/h3-7,9,11H,1-2,8H2,(H3,20,21)(H,23,27)(H,24,25)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA


Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2159
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(4,7-dichloro-1,3-di...)
Show SMILES Clc1ccc(NC(=S)NCCN2C(=O)c3c(C2=O)c(Cl)ccc3Cl)nc1
Show InChI InChI=1S/C16H11Cl3N4O2S/c17-8-1-4-11(21-7-8)22-16(26)20-5-6-23-14(24)12-9(18)2-3-10(19)13(12)15(23)25/h1-4,7H,5-6H2,(H2,20,21,22,26)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1914
PNG
(1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-1,3-thiazo...)
Show SMILES COc1cccc(F)c1CCNC(=S)Nc1nccs1
Show InChI InChI=1S/C13H14FN3OS2/c1-18-11-4-2-3-10(14)9(11)5-6-15-12(19)17-13-16-7-8-20-13/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17,19)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4929-36 (1995)


Article DOI: 10.1021/jm0503704
BindingDB Entry DOI: 10.7270/Q2639MXG
More data for this
Ligand-Target Pair
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