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Compile Data Set for Download or QSAR

Found 926 hits from Boehringer Ingelheim (Canada) Ltd   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HCV NS3 Proteinase


(Hepatitis C virus)
BDBM92407
PNG
(BI201335)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/s2
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0.530n/an/an/an/a 0.000440 8.50E+58.0n/a



Boehringer Ingelheim (Canada) Ltd



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)


Article DOI: 10.1074/jbc.M110.211417
BindingDB Entry DOI: 10.7270/Q2WM1C0T
More data for this
Ligand-Target Pair
NS3 Protease


(Hepatitis C Virus)
BDBM92407
PNG
(BI201335)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/s2
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0.970n/an/an/an/a 0.000530 5.40E+58.0n/a



Boehringer Ingelheim (Canada) Ltd



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)


Article DOI: 10.1074/jbc.M110.211417
BindingDB Entry DOI: 10.7270/Q2WM1C0T
More data for this
Ligand-Target Pair
HCV NS3 Proteinase


(Hepatitis C virus)
BDBM92408
PNG
(NS3 protease inhibitor, analog 1)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1csc(NC(=O)C(C)C)n1
Show InChI InChI=1/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22?,25-,30?,32-,40-/s2
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1.89n/an/an/an/a 0.00220 1.10E+68.0n/a



Boehringer Ingelheim (Canada) Ltd



Assay Description
Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...


J Biol Chem 286: 11434-43 (2011)


Article DOI: 10.1074/jbc.M110.211417
BindingDB Entry DOI: 10.7270/Q2WM1C0T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50070797
PNG
(CHEMBL2370476 | Hexapeptide analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17+,18-,19-,22-,23-/m0/s1
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600n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
The apparent Ki value against NS3-4Apep protease


Bioorg Med Chem Lett 8: 1713-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00299-6
BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50071982
PNG
((R)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17+,18-,19+,22-,23-/m0/s1
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600n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3 protease.


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137912
PNG
((Biphenyl-4-sulfinyl)-acetic acid | (Biphenyl-4-su...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C14H12O4S/c15-14(16)10-19(17,18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
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2.00E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50366517
PNG
(CHEMBL1790303)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C27H44N6O11S/c1-5-13(4)21(32-23(39)15(10-19(36)37)29-22(38)14(28)9-18(34)35)25(41)31-20(12(2)3)26(42)33-8-6-7-17(33)24(40)30-16(11-45)27(43)44/h12-17,20-21,45H,5-11,28H2,1-4H3,(H,29,38)(H,30,40)(H,31,41)(H,32,39)(H,34,35)(H,36,37)(H,43,44)/t13-,14-,15-,16-,17-,20-,21-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
The apparent Ki value against NS3-4Apep protease


Bioorg Med Chem Lett 8: 1713-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00299-6
BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27583
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H19Cl2N5O4S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)36-13-22(32)27-20-8-5-16(11-18(20)25)15-3-6-17(7-4-15)35-12-23(33)34/h2-11H,12-13H2,1H3,(H,27,32)(H,33,34)
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n/an/a 1.90n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1250
PNG
((2S)-N-[(2S,3R)-4-[(2R)-2-tert-butyl-N-(pentan-3-y...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C
Show InChI InChI=1/C36H49N7O6/c1-6-23(7-2)40-32(46)18-24(36(3,4)5)33(47)39-21-30(44)27(17-22-13-9-8-10-14-22)42-34(48)28(19-31(37)45)43-35(49)29-20-38-25-15-11-12-16-26(25)41-29/h8-16,20,23-24,27-28,30,44H,6-7,17-19,21H2,1-5H3,(H2,37,45)(H,39,47)(H,40,46)(H,42,48)(H,43,49)/t24-,27-,28-,30+/s2
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n/an/a 1.90n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27595
PNG
(2-{4-[3-chloro-4-(2-{[5-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(-c2c(SCC(=O)Nc3ccc(cc3Cl)-c3ccc(CC(O)=O)cc3)cnn2C)c(Cl)c1
Show InChI InChI=1S/C27H23Cl2N3O3S/c1-16-3-9-20(21(28)11-16)27-24(14-30-32(27)2)36-15-25(33)31-23-10-8-19(13-22(23)29)18-6-4-17(5-7-18)12-26(34)35/h3-11,13-14H,12,15H2,1-2H3,(H,31,33)(H,34,35)
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n/an/a 1.90n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27599
PNG
(2-{4-[3-chloro-4-(2-{[4-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(-c2nnsc2SCC(=O)Nc2ccc(cc2Cl)-c2ccc(CC(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C25H19Cl2N3O3S2/c1-14-2-8-18(19(26)10-14)24-25(35-30-29-24)34-13-22(31)28-21-9-7-17(12-20(21)27)16-5-3-15(4-6-16)11-23(32)33/h2-10,12H,11,13H2,1H3,(H,28,31)(H,32,33)
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n/an/a 2n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1249
PNG
((2S)-N-[(2S,3R)-4-[(2R)-2-tert-butyl-N-(pentan-3-y...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C
Show InChI InChI=1/C37H50N6O6/c1-6-25(7-2)40-33(46)20-26(37(3,4)5)34(47)39-22-31(44)29(19-23-13-9-8-10-14-23)42-36(49)30(21-32(38)45)43-35(48)28-18-17-24-15-11-12-16-27(24)41-28/h8-18,25-26,29-31,44H,6-7,19-22H2,1-5H3,(H2,38,45)(H,39,47)(H,40,46)(H,42,49)(H,43,48)/t26-,29-,30-,31+/s2
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n/an/a 2.20n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1248
PNG
((2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[(2S)-3-m...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)C(C)C)C(C)(C)C
Show InChI InChI=1/C37H52N6O5/c1-8-25(9-2)40-32(45)20-26(37(5,6)7)34(46)39-22-31(44)29(19-24-15-11-10-12-16-24)42-36(48)33(23(3)4)43-35(47)30-21-38-27-17-13-14-18-28(27)41-30/h10-18,21,23,25-26,29,31,33,44H,8-9,19-20,22H2,1-7H3,(H,39,46)(H,40,45)(H,42,48)(H,43,47)/t26-,29-,31+,33-/s2
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n/an/a 2.20n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10227
PNG
(5-chloro-2-ethyl-7-methyl-13-[(pyridin-4-ylsulfany...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3ccncc3)cnc12
Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27)
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n/an/a 2.20n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.049
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27584
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C24H19Cl2N5O3S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)35-13-22(32)27-20-8-7-17(12-18(20)25)16-5-3-15(4-6-16)11-23(33)34/h2-10,12H,11,13H2,1H3,(H,27,32)(H,33,34)
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n/an/a 2.40n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27591
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nncc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C25H20Cl2N4O3S/c1-15-2-9-22(20(27)10-15)31-24(13-28-30-31)35-14-23(32)29-21-8-7-18(12-19(21)26)17-5-3-16(4-6-17)11-25(33)34/h2-10,12-13H,11,14H2,1H3,(H,29,32)(H,33,34)
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n/an/a 2.40n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1247
PNG
((2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[(2S)-3-m...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)(C)C
Show InChI InChI=1/C38H53N5O5/c1-8-27(9-2)40-33(45)22-28(38(5,6)7)35(46)39-23-32(44)31(21-25-15-11-10-12-16-25)42-37(48)34(24(3)4)43-36(47)30-20-19-26-17-13-14-18-29(26)41-30/h10-20,24,27-28,31-32,34,44H,8-9,21-23H2,1-7H3,(H,39,46)(H,40,45)(H,42,48)(H,43,47)/t28-,31-,32+,34-/s2
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n/an/a 2.5n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492156
PNG
(CHEMBL2397560)
Show SMILES CC[C@H]1C[C@H](CCO1)n1c2c3cc(ccc3oc2c(nc1=O)-c1cnn(C)c1)-c1cnn(C)c1
Show InChI InChI=1S/C25H26N6O3/c1-4-19-10-18(7-8-33-19)31-23-20-9-15(16-11-26-29(2)13-16)5-6-21(20)34-24(23)22(28-25(31)32)17-12-27-30(3)14-17/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3/t18-,19-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492164
PNG
(CHEMBL2381561)
Show SMILES CNc1ccc(cn1)-c1nc(=O)n(CC[C@@H]2CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C25H25N7O3/c1-26-20-6-5-15(11-27-20)21-23-22(32(25(33)30-21)8-7-18-4-3-9-34-18)19-10-16(12-28-24(19)35-23)17-13-29-31(2)14-17/h5-6,10-14,18H,3-4,7-9H2,1-2H3,(H,26,27)/t18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1244
PNG
((Hydroxyethyl)amidosuccinoyl deriv. 16 | benzyl N-...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)(C)C
Show InChI InChI=1/C36H54N4O6/c1-8-27(9-2)38-31(42)21-28(36(5,6)7)33(43)37-22-30(41)29(20-25-16-12-10-13-17-25)39-34(44)32(24(3)4)40-35(45)46-23-26-18-14-11-15-19-26/h10-19,24,27-30,32,41H,8-9,20-23H2,1-7H3,(H,37,43)(H,38,42)(H,39,44)(H,40,45)/t28-,29-,30+,32-/s2
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n/an/a 2.90n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492155
PNG
(CHEMBL2397554)
Show SMILES Cn1cc(cn1)-c1cnc2oc3c(nc(=O)n(CCC4CCCO4)c3c2c1)-c1cnn(C)c1
Show InChI InChI=1S/C23H23N7O3/c1-28-12-15(10-25-28)14-8-18-20-21(33-22(18)24-9-14)19(16-11-26-29(2)13-16)27-23(31)30(20)6-5-17-4-3-7-32-17/h8-13,17H,3-7H2,1-2H3
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n/an/a 2.90n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492176
PNG
(CHEMBL2397567)
Show SMILES CN(C)c1ccc(cn1)-c1nc(=O)n(CCC2CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C26H27N7O3/c1-31(2)21-7-6-16(12-27-21)22-24-23(33(26(34)30-22)9-8-19-5-4-10-35-19)20-11-17(13-28-25(20)36-24)18-14-29-32(3)15-18/h6-7,11-15,19H,4-5,8-10H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1231
PNG
((Hydroxyethyl)amidosuccinoyl deriv. 3 | benzyl N-[...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(=O)[C@H](CC(=O)NC(C)(C)C)C(C)(C)C
Show InChI InChI=1/C35H52N4O6/c1-23(2)30(38-33(44)45-22-25-17-13-10-14-18-25)32(43)37-27(19-24-15-11-9-12-16-24)28(40)21-36-31(42)26(34(3,4)5)20-29(41)39-35(6,7)8/h9-18,23,26-28,30,40H,19-22H2,1-8H3,(H,36,42)(H,37,43)(H,38,44)(H,39,41)/t26-,27-,28+,30-/s2
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n/an/a 3n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1252
PNG
((2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[(2S,3R)-...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)C(C)O)C(C)(C)C
Show InChI InChI=1/C36H50N6O6/c1-7-24(8-2)39-31(45)19-25(36(4,5)6)33(46)38-21-30(44)28(18-23-14-10-9-11-15-23)41-35(48)32(22(3)43)42-34(47)29-20-37-26-16-12-13-17-27(26)40-29/h9-17,20,22,24-25,28,30,32,43-44H,7-8,18-19,21H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t22?,25-,28-,30+,32-/s2
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n/an/a 3n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2058
PNG
(2,8-disubstituted dipyridodiazepinone 41 | 2-Chlor...)
Show SMILES CCN1c2nc(Cl)ccc2N(C)C(=O)c2cc(CSc3ccncc3)cnc12
Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3
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n/an/a 3n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.049
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492175
PNG
(CHEMBL2397583)
Show SMILES CNc1ccc(cn1)-c1nc(=O)n(CCC2CCCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C26H27N7O3/c1-27-21-7-6-16(12-28-21)22-24-23(33(26(34)31-22)9-8-19-5-3-4-10-35-19)20-11-17(13-29-25(20)36-24)18-14-30-32(2)15-18/h6-7,11-15,19H,3-5,8-10H2,1-2H3,(H,27,28)
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n/an/a 3.10n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492163
PNG
(CHEMBL2397557)
Show SMILES CC[C@H]1C[C@H](CCO1)n1c2c(oc3ccc(nc23)-c2cnn(C)c2)c(nc1=O)-c1cnn(C)c1
Show InChI InChI=1S/C24H25N7O3/c1-4-17-9-16(7-8-33-17)31-22-21-19(6-5-18(27-21)14-10-25-29(2)12-14)34-23(22)20(28-24(31)32)15-11-26-30(3)13-15/h5-6,10-13,16-17H,4,7-9H2,1-3H3/t16-,17-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492154
PNG
(CHEMBL2397572)
Show SMILES CC[C@H]1C[C@H](CCO1)n1c2c3cc(cnc3oc2c(nc1=O)-c1ccc(NC)nc1)-c1cnn(C)c1
Show InChI InChI=1S/C26H27N7O3/c1-4-19-10-18(7-8-35-19)33-23-20-9-16(17-13-30-32(3)14-17)12-29-25(20)36-24(23)22(31-26(33)34)15-5-6-21(27-2)28-11-15/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1251
PNG
((2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[(2S,3R)-...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)O)C(C)(C)C
Show InChI InChI=1/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23?,27-,30-,31+,33-/s2
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n/an/a 3.60n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27607
PNG
(4-[3-chloro-4-(2-{[1-(2-chloro-4-cyclopropylphenyl...)
Show SMILES CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(cc2Cl)C2CC2)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C24H21Cl2N5O3S/c1-24(2,22(33)34)10-9-14-3-7-19(17(25)11-14)27-21(32)13-35-23-28-29-30-31(23)20-8-6-16(12-18(20)26)15-4-5-15/h3,6-8,11-12,15H,4-5,13H2,1-2H3,(H,27,32)(H,33,34)
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n/an/a 3.70n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1245
PNG
((Hydroxyethyl)amidosuccinoyl deriv. 17 | benzyl N-...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)(C)C
Show InChI InChI=1/C35H51N5O7/c1-6-25(7-2)38-31(43)19-26(35(3,4)5)32(44)37-21-29(41)27(18-23-14-10-8-11-15-23)39-33(45)28(20-30(36)42)40-34(46)47-22-24-16-12-9-13-17-24/h8-17,25-29,41H,6-7,18-22H2,1-5H3,(H2,36,42)(H,37,44)(H,38,43)(H,39,45)(H,40,46)/t26-,27-,28-,29+/s2
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n/an/a 3.80n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492168
PNG
(CHEMBL2397584)
Show SMILES CNc1ccc(cn1)-c1nc(=O)n(CCC2CCOCC2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C26H27N7O3/c1-27-21-4-3-17(12-28-21)22-24-23(33(26(34)31-22)8-5-16-6-9-35-10-7-16)20-11-18(13-29-25(20)36-24)19-14-30-32(2)15-19/h3-4,11-16H,5-10H2,1-2H3,(H,27,28)
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n/an/a 3.90n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10235
PNG
(13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]methyl}-2-...)
Show SMILES CCN1c2nccc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12
Show InChI InChI=1S/C22H23N5OS/c1-5-27-20-18(22(28)26-19-13(2)6-7-23-21(19)27)10-16(11-24-20)12-29-17-8-14(3)25-15(4)9-17/h6-11H,5,12H2,1-4H3,(H,26,28)
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n/an/a 4.20n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.049
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137910
PNG
(CHEMBL434551 | [3'-(naphthalene-1-yl-methylcarbamo...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C26H21NO5S/c28-25(29)17-33(31,32)23-13-11-18(12-14-23)20-7-4-8-21(15-20)26(30)27-16-22-9-3-6-19-5-1-2-10-24(19)22/h1-15H,16-17H2,(H,27,30)(H,28,29)
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n/an/a 4.30n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137910
PNG
(CHEMBL434551 | [3'-(naphthalene-1-yl-methylcarbamo...)
Show SMILES OC(=O)CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C26H21NO5S/c28-25(29)17-33(31,32)23-13-11-18(12-14-23)20-7-4-8-21(15-20)26(30)27-16-22-9-3-6-19-5-1-2-10-24(19)22/h1-15H,16-17H2,(H,27,30)(H,28,29)
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n/an/a 4.30n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Binding affinity for human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Replication protein E1


(Human papillomavirus type 11)
BDBM50137889
PNG
(CHEMBL176784 | [3'-(1-(R)-naphthalene-1-yl-ethylca...)
Show SMILES C[C@@H](NC(=O)c1cccc(c1)-c1ccc(cc1)S(=O)(=O)CC(O)=O)c1cccc2ccccc12
Show InChI InChI=1/C27H23NO5S/c1-18(24-11-5-7-20-6-2-3-10-25(20)24)28-27(31)22-9-4-8-21(16-22)19-12-14-23(15-13-19)34(32,33)17-26(29)30/h2-16,18H,17H2,1H3,(H,28,31)(H,29,30)/t18-/s2
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n/an/a 4.5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase


J Med Chem 47: 18-21 (2003)


Article DOI: 10.1021/jm034206x
BindingDB Entry DOI: 10.7270/Q23F4P2Q
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492153
PNG
(CHEMBL2397563)
Show SMILES Cc1nc2cc(ccc2n1C)-c1nc(=O)n(CCC2CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C28H27N7O3/c1-16-31-22-12-17(6-7-23(22)34(16)3)24-26-25(35(28(36)32-24)9-8-20-5-4-10-37-20)21-11-18(13-29-27(21)38-26)19-14-30-33(2)15-19/h6-7,11-15,20H,4-5,8-10H2,1-3H3
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n/an/a 4.70n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492174
PNG
(CHEMBL2397586)
Show SMILES CNc1ccc(cn1)-c1nc(=O)n(CCC2CCC(C)O2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C26H27N7O3/c1-15-4-6-19(35-15)8-9-33-23-20-10-17(18-13-30-32(3)14-18)12-29-25(20)36-24(23)22(31-26(33)34)16-5-7-21(27-2)28-11-16/h5,7,10-15,19H,4,6,8-9H2,1-3H3,(H,27,28)
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n/an/a 4.80n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492169
PNG
(CHEMBL2397582)
Show SMILES CNc1ccc(cn1)-c1nc(=O)n(CCC2CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C25H25N7O3/c1-26-20-6-5-15(11-27-20)21-23-22(32(25(33)30-21)8-7-18-4-3-9-34-18)19-10-16(12-28-24(19)35-23)17-13-29-31(2)14-17/h5-6,10-14,18H,3-4,7-9H2,1-2H3,(H,26,27)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492179
PNG
(CHEMBL2397587)
Show SMILES CNc1ccc(cn1)-c1nc(=O)n(CCC2(C)CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C26H27N7O3/c1-26(7-4-10-35-26)8-9-33-22-19-11-17(18-14-30-32(3)15-18)13-29-24(19)36-23(22)21(31-25(33)34)16-5-6-20(27-2)28-12-16/h5-6,11-15H,4,7-10H2,1-3H3,(H,27,28)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492152
PNG
(CHEMBL2397565)
Show SMILES COc1ccc(cc1)-c1nc(=O)n(CCC2CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C26H25N5O4/c1-30-15-18(14-28-30)17-12-21-23-24(35-25(21)27-13-17)22(16-5-7-19(33-2)8-6-16)29-26(32)31(23)10-9-20-4-3-11-34-20/h5-8,12-15,20H,3-4,9-11H2,1-2H3
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n/an/a 5.20n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492151
PNG
(CHEMBL2397588)
Show SMILES CCC1(CC(C1)n1c2c3cc(cnc3oc2c(nc1=O)-c1ccc(NC)nc1)-c1cnn(C)c1)OC
Show InChI InChI=1S/C26H27N7O3/c1-5-26(35-4)9-18(10-26)33-22-19-8-16(17-13-30-32(3)14-17)12-29-24(19)36-23(22)21(31-25(33)34)15-6-7-20(27-2)28-11-15/h6-8,11-14,18H,5,9-10H2,1-4H3,(H,27,28)
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n/an/a 5.5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492162
PNG
(CHEMBL2397549)
Show SMILES CC[C@H]1C[C@H](CCO1)n1c2c(oc3ccc(nc23)-c2cn(C)cn2)c(nc1=O)-c1cnn(C)c1
Show InChI InChI=1S/C24H25N7O3/c1-4-16-9-15(7-8-33-16)31-22-21-19(6-5-17(27-21)18-12-29(2)13-25-18)34-23(22)20(28-24(31)32)14-10-26-30(3)11-14/h5-6,10-13,15-16H,4,7-9H2,1-3H3/t15-,16-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492173
PNG
(CHEMBL2397573)
Show SMILES CNc1ccc(nc1)-c1nc(=O)n(CCC2CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C25H25N7O3/c1-26-17-5-6-20(27-13-17)21-23-22(32(25(33)30-21)8-7-18-4-3-9-34-18)19-10-15(11-28-24(19)35-23)16-12-29-31(2)14-16/h5-6,10-14,18,26H,3-4,7-9H2,1-2H3
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n/an/a 5.90n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492158
PNG
(CHEMBL2397548)
Show SMILES CC[C@H]1C[C@H](CCO1)n1c2c3cc(ncc3oc2c(nc1=O)-c1cnn(C)c1)-c1cn(C)cn1
Show InChI InChI=1S/C24H25N7O3/c1-4-16-7-15(5-6-33-16)31-22-17-8-18(19-12-29(2)13-26-19)25-10-20(17)34-23(22)21(28-24(31)32)14-9-27-30(3)11-14/h8-13,15-16H,4-7H2,1-3H3/t15-,16-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10232
PNG
(5-chloro-13-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3nc(C)cc(C)n3)cnc12
Show InChI InChI=1S/C21H21ClN6OS/c1-5-28-18-15(20(29)27-17-11(2)6-16(22)26-19(17)28)8-14(9-23-18)10-30-21-24-12(3)7-13(4)25-21/h6-9H,5,10H2,1-4H3,(H,27,29)
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n/an/a 6n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.049
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492150
PNG
(CHEMBL2397559)
Show SMILES CC[C@H]1C[C@H](CCO1)n1c2c(oc3cc(C#N)c(nc23)-c2cnn(C)c2)c(nc1=O)-c1cnn(C)c1
Show InChI InChI=1S/C25H24N8O3/c1-4-18-8-17(5-6-35-18)33-23-22-19(7-14(9-26)20(29-22)15-10-27-31(2)12-15)36-24(23)21(30-25(33)34)16-11-28-32(3)13-16/h7,10-13,17-18H,4-6,8H2,1-3H3/t17-,18-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM1250
PNG
((2S)-N-[(2S,3R)-4-[(2R)-2-tert-butyl-N-(pentan-3-y...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C
Show InChI InChI=1/C36H49N7O6/c1-6-23(7-2)40-32(46)18-24(36(3,4)5)33(47)39-21-30(44)27(17-22-13-9-8-10-14-22)42-34(48)28(19-31(37)45)43-35(49)29-20-38-25-15-11-12-16-26(25)41-29/h8-16,20,23-24,27-28,30,44H,6-7,17-19,21H2,1-5H3,(H2,37,45)(H,39,47)(H,40,46)(H,42,48)(H,43,49)/t24-,27-,28-,30+/s2
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n/an/a 6.30n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50492149
PNG
(CHEMBL2397569)
Show SMILES CN(C)c1ncc(cn1)-c1nc(=O)n(CCC2CCCO2)c2c3cc(cnc3oc12)-c1cnn(C)c1
Show InChI InChI=1S/C25H26N8O3/c1-31(2)24-27-11-16(12-28-24)20-22-21(33(25(34)30-20)7-6-18-5-4-8-35-18)19-9-15(10-26-23(19)36-22)17-13-29-32(3)14-17/h9-14,18H,4-8H2,1-3H3
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n/an/a 6.40n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 3967-75 (2013)

More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM1249
PNG
((2S)-N-[(2S,3R)-4-[(2R)-2-tert-butyl-N-(pentan-3-y...)
Show SMILES CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C
Show InChI InChI=1/C37H50N6O6/c1-6-25(7-2)40-33(46)20-26(37(3,4)5)34(47)39-22-31(44)29(19-23-13-9-8-10-14-23)42-36(49)30(21-32(38)45)43-35(48)28-18-17-24-15-11-12-16-27(24)41-28/h8-18,25-26,29-31,44H,6-7,19-22H2,1-5H3,(H2,38,45)(H,39,47)(H,40,46)(H,42,49)(H,43,48)/t26-,29-,30-,31+/s2
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n/an/a 6.70n/an/an/an/a5.537



Boehringer Ingelheim (Canada) Ltd



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 40: 2164-76 (1997)


Article DOI: 10.1021/jm9606608
BindingDB Entry DOI: 10.7270/Q2R20ZJW
More data for this
Ligand-Target Pair
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