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Compile Data Set for Download or QSAR

Found 518 hits with Last Name = 'kelly' and Initial = 'ta'   
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 Mutant (P236L)


(Human immunodeficiency virus type 1)
BDBM2019
PNG
(2-(6-Azaindol-3-yl)-5,11-dihydro-11-ethyl-5-methyl...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C21H18N6O/c1-3-27-19-14(5-4-9-23-19)21(28)26(2)18-7-6-16(25-20(18)27)15-11-24-17-12-22-10-8-13(15)17/h4-12,24H,3H2,1-2H3
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n/an/a<1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057000
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Br2ClN2O4S/c1-21-16(23)14(10-7-9(19)3-5-13(10)26(21,24)25)15(22)20-12-4-2-8(17)6-11(12)18/h2-7,14H,1H3,(H,20,22)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056994
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Cl3N2O4S/c1-21-16(23)14(10-6-8(17)3-5-13(10)26(21,24)25)15(22)20-12-4-2-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1539
PNG
(2-ethyl-5-[(2-hydroxyethyl)(methyl)amino]-7-methyl...)
Show SMILES CCN1c2nc(cc(C)c2NC(=O)c2cccnc12)N(C)CCO
Show InChI InChI=1S/C17H21N5O2/c1-4-22-15-12(6-5-7-18-15)17(24)20-14-11(2)10-13(19-16(14)22)21(3)8-9-23/h5-7,10,23H,4,8-9H2,1-3H3,(H,20,24)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1528
PNG
(5-chloro-2-ethyl-7-methyl-2,4,9,15-tetraazatricycl...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H13ClN4O/c1-3-19-12-9(5-4-6-16-12)14(20)18-11-8(2)7-10(15)17-13(11)19/h4-7H,3H2,1-2H3,(H,18,20)
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n/an/a 10n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050527
PNG
(Boronic acid derivative | CHEMBL66032)
Show SMILES CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C8H17BN2O3/c1-2-6(10)8(12)11-5-3-4-7(11)9(13)14/h6-7,13-14H,2-5,10H2,1H3/t6-,7-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (G190A)


(Human immunodeficiency virus type 1)
BDBM2014
PNG
(2-ethyl-5-(1H-indol-3-yl)-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H19N5O/c1-3-27-20-15(8-6-12-23-20)22(28)26(2)19-11-10-18(25-21(19)27)16-13-24-17-9-5-4-7-14(16)17/h4-13,24H,3H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of Dipeptidylpeptidase II


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050525
PNG
((R)-1-((S)-2-aminopropanoyl)pyrrolidin-2-ylboronic...)
Show SMILES C[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C7H15BN2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6,12-13H,2-4,9H2,1H3/t5-,6-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (G190A)


(Human immunodeficiency virus type 1)
BDBM2019
PNG
(2-(6-Azaindol-3-yl)-5,11-dihydro-11-ethyl-5-methyl...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C21H18N6O/c1-3-27-19-14(5-4-9-23-19)21(28)26(2)18-7-6-16(25-20(18)27)15-11-24-17-12-22-10-8-13(15)17/h4-12,24H,3H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1527
PNG
(5-chloro-2-cyclopropyl-7-methyl-2,4,9,15-tetraazat...)
Show SMILES Cc1cc(Cl)nc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H13ClN4O/c1-8-7-11(16)18-14-12(8)19-15(21)10-3-2-6-17-13(10)20(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,19,21)
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n/an/a 20n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1526
PNG
(2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetraazatricycl...)
Show SMILES CCN1c2nc(F)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H13FN4O/c1-3-19-12-9(5-4-6-16-12)14(20)18-11-8(2)7-10(15)17-13(11)19/h4-7H,3H2,1-2H3,(H,18,20)
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n/an/a 20n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1520
PNG
(2-ethyl-5,7-dimethyl-2,4,9,15-tetraazatricyclo[9.4...)
Show SMILES CCN1c2nc(C)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4O/c1-4-19-13-11(6-5-7-16-13)15(20)18-12-9(2)8-10(3)17-14(12)19/h5-8H,4H2,1-3H3,(H,18,20)
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n/an/a 20n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050521
PNG
((2-Dihydroxyborane-pyrrolidin-1-yl)-pyrrolidin-2-y...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1540
PNG
(2-ethyl-9-methyl-5-(pyrrolidin-1-yl)-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)N1CCCC1
Show InChI InChI=1S/C18H21N5O/c1-3-23-16-13(7-6-10-19-16)18(24)21(2)14-8-9-15(20-17(14)23)22-11-4-5-12-22/h6-10H,3-5,11-12H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1562
PNG
(2-ethyl-9-methyl-5-(1H-pyrazol-4-yl)-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cn[nH]c1
Show InChI InChI=1S/C17H16N6O/c1-3-23-15-12(5-4-8-18-15)17(24)22(2)14-7-6-13(21-16(14)23)11-9-19-20-10-11/h4-10H,3H2,1-2H3,(H,19,20)
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Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1549
PNG
(2-ethyl-7-methyl-5-(methylsulfanyl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(SC)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4OS/c1-4-19-13-10(6-5-7-16-13)15(20)18-12-9(2)8-11(21-3)17-14(12)19/h5-8H,4H2,1-3H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50050517
PNG
(Boronic acid derivative | CHEMBL305170 | N-alkyl G...)
Show SMILES CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of Dipeptidylpeptidase II


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50369128
PNG
(CHEMBL1790483)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C10H21BN2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9,15-16H,3-6,12H2,1-2H3/t7-,8-,9-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2014
PNG
(2-ethyl-5-(1H-indol-3-yl)-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H19N5O/c1-3-27-20-15(8-6-12-23-20)22(28)26(2)19-11-10-18(25-21(19)27)16-13-24-17-9-5-4-7-14(16)17/h4-13,24H,3H2,1-2H3
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n/an/a 28n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2014
PNG
(2-ethyl-5-(1H-indol-3-yl)-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H19N5O/c1-3-27-20-15(8-6-12-23-20)22(28)26(2)19-11-10-18(25-21(19)27)16-13-24-17-9-5-4-7-14(16)17/h4-13,24H,3H2,1-2H3
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n/an/a 28n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1531
PNG
(2-Bromo-11-cyclopropyl-5-methyl-5,11-dihydro-6H-di...)
Show SMILES CN1c2ccc(Br)nc2N(C2CC2)c2ncccc2C1=O
Show InChI InChI=1S/C15H13BrN4O/c1-19-11-6-7-12(16)18-14(11)20(9-4-5-9)13-10(15(19)21)3-2-8-17-13/h2-3,6-9H,4-5H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1553
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cc[nH]c1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050514
PNG
(Boronic acid derivative | CHEMBL304007)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C13H19BN2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17,19-20H,1-2,7-8,15H2/t11-,12-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM2019
PNG
(2-(6-Azaindol-3-yl)-5,11-dihydro-11-ethyl-5-methyl...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C21H18N6O/c1-3-27-19-14(5-4-9-23-19)21(28)26(2)18-7-6-16(25-20(18)27)15-11-24-17-12-22-10-8-13(15)17/h4-12,24H,3H2,1-2H3
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n/an/a 32n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1553
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cc[nH]c1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3
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n/an/a 33n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1553
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cc[nH]c1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1547
PNG
(2-ethyl-5-methoxy-9-methyl-2,4,9,15-tetraazatricyc...)
Show SMILES CCN1c2nc(OC)ccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4O2/c1-4-19-13-10(6-5-9-16-13)15(20)18(2)11-7-8-12(21-3)17-14(11)19/h5-9H,4H2,1-3H3
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1551
PNG
(2-ethyl-5-(furan-3-yl)-9-methyl-2,4,9,15-tetraazat...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccoc1
Show InChI InChI=1S/C18H16N4O2/c1-3-22-16-13(5-4-9-19-16)18(23)21(2)15-7-6-14(20-17(15)22)12-8-10-24-11-12/h4-11H,3H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1517
PNG
(2-ethyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2nccc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
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n/an/a 40n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1571
PNG
(5-(4-aminophenyl)-2-ethyl-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2ncccc2C(=O)N(C)c2ccc(nc12)-c1ccc(N)cc1
Show InChI InChI=1S/C20H19N5O/c1-3-25-18-15(5-4-12-22-18)20(26)24(2)17-11-10-16(23-19(17)25)13-6-8-14(21)9-7-13/h4-12H,3,21H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50302163
PNG
(3-amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(N)CC1
Show InChI InChI=1S/C16H23N5OS/c1-2-3-9-8-11(21-6-4-10(17)5-7-21)20-16-12(9)13(18)14(23-16)15(19)22/h8,10H,2-7,17-18H2,1H3,(H2,19,22)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50302174
PNG
(3-amino-6-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-4...)
Show SMILES CCCc1cc(nc2sc(C(N)=O)c(N)c12)N1CCC(O)C(C)(C)C1
Show InChI InChI=1S/C18H26N4O2S/c1-4-5-10-8-12(22-7-6-11(23)18(2,3)9-22)21-17-13(10)14(19)15(25-17)16(20)24/h8,11,23H,4-7,9,19H2,1-3H3,(H2,20,24)
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n/an/a 42n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay


Bioorg Med Chem Lett 19: 5547-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.054
BindingDB Entry DOI: 10.7270/Q22Z16G1
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2019
PNG
(2-(6-Azaindol-3-yl)-5,11-dihydro-11-ethyl-5-methyl...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C21H18N6O/c1-3-27-19-14(5-4-9-23-19)21(28)26(2)18-7-6-16(25-20(18)27)15-11-24-17-12-22-10-8-13(15)17/h4-12,24H,3H2,1-2H3
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n/an/a 44n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050528
PNG
(Boronic acid derivative | CHEMBL63698)
Show SMILES CC(C)C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C10H21BN2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9,15-16H,3-6,12H2,1-2H3/t8-,9-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056997
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,14H,1H3,(H,19,21)
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n/an/a 46n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (V106A)


(Human immunodeficiency virus type 1)
BDBM2014
PNG
(2-ethyl-5-(1H-indol-3-yl)-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H19N5O/c1-3-27-20-15(8-6-12-23-20)22(28)26(2)19-11-10-18(25-21(19)27)16-13-24-17-9-5-4-7-14(16)17/h4-13,24H,3H2,1-2H3
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n/an/a 49n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM1553
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cc[nH]c1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1553
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cc[nH]c1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3
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n/an/a 50n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



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 40: 2430-3 (1997)


Article DOI: 10.1021/jm960837y
BindingDB Entry DOI: 10.7270/Q2P26W9K
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1618
PNG
(2-ethyl-7-(hydroxymethyl)-5-methoxy-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(OC)cc(CO)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4O3/c1-3-19-13-10(5-4-6-16-13)15(21)18-12-9(8-20)7-11(22-2)17-14(12)19/h4-7,20H,3,8H2,1-2H3,(H,18,21)
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4839-47 (1995)


BindingDB Entry DOI: 10.7270/Q2ZK5DV7
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1563
PNG
(2-cyclopropyl-9-methyl-5-(1H-pyrazol-4-yl)-2,4,9,1...)
Show SMILES CN1c2ccc(nc2N(C2CC2)c2ncccc2C1=O)-c1cn[nH]c1
Show InChI InChI=1S/C18H16N6O/c1-23-15-7-6-14(11-9-20-21-10-11)22-17(15)24(12-4-5-12)16-13(18(23)25)3-2-8-19-16/h2-3,6-10,12H,4-5H2,1H3,(H,20,21)
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Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1554
PNG
(2-cyclopropyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15...)
Show SMILES CN1c2ccc(nc2N(C2CC2)c2ncccc2C1=O)-c1cc[nH]c1
Show InChI InChI=1S/C19H17N5O/c1-23-16-7-6-15(12-8-10-20-11-12)22-18(16)24(13-4-5-13)17-14(19(23)25)3-2-9-21-17/h2-3,6-11,13,20H,4-5H2,1H3
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Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1574
PNG
(5-(6-aminopyridin-3-yl)-2-ethyl-9-methyl-2,4,9,15-...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccc(N)nc1
Show InChI InChI=1S/C19H18N6O/c1-3-25-17-13(5-4-10-21-17)19(26)24(2)15-8-7-14(23-18(15)25)12-6-9-16(20)22-11-12/h4-11H,3H2,1-2H3,(H2,20,22)
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Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057001
PNG
(CHEMBL361563 | N-[6-(2,3-Difluoro-phenylsulfanyl)-...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1cccc(F)c1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-12-7-9-5-6-13(20)10(9)8-15(12)23-14-4-2-3-11(17)16(14)18/h2-4,7-8,19H,5-6H2,1H3
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050520
PNG
(Boronic acid derivative | CHEMBL63406)
Show SMILES CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C10H21BN2O3/c1-10(2,3)8(12)9(14)13-6-4-5-7(13)11(15)16/h7-8,15-16H,4-6,12H2,1-3H3/t7-,8+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of Dipeptidylpeptidase IV.


J Med Chem 39: 2087-94 (1996)


Article DOI: 10.1021/jm950732f
BindingDB Entry DOI: 10.7270/Q29Z95K5
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1584
PNG
(1l-Cyclopropyl-5,l l-dihydro-C[(phenylamino)methyl...)
Show SMILES O=C1Nc2c(CNc3ccccc3)ccnc2N(C2CC2)c2ncccc12
Show InChI InChI=1S/C21H19N5O/c27-21-17-7-4-11-22-19(17)26(16-8-9-16)20-18(25-21)14(10-12-23-20)13-24-15-5-2-1-3-6-15/h1-7,10-12,16,24H,8-9,13H2,(H,25,27)
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n/an/a 60n/an/an/an/a7.822



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4839-47 (1995)


BindingDB Entry DOI: 10.7270/Q2ZK5DV7
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1562
PNG
(2-ethyl-9-methyl-5-(1H-pyrazol-4-yl)-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cn[nH]c1
Show InChI InChI=1S/C17H16N6O/c1-3-23-15-12(5-4-8-18-15)17(24)22(2)14-7-6-13(21-16(14)23)11-9-19-20-10-11/h4-10H,3H2,1-2H3,(H,19,20)
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



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: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
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