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Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'takayama' and Initial = 'j'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498806
PNG
(CHEMBL3627879)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C36H44N4O7S/c1-24(2)21-40(48(44,45)31-17-15-30(46-6)16-18-31)23-34(41)32(19-27-11-8-7-9-12-27)38-35(42)28-13-10-14-29(20-28)36(43)39(5)22-33-25(3)47-26(4)37-33/h7-18,20,24,32,34,41H,19,21-23H2,1-6H3,(H,38,42)/t32-,34+/m0/s1
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 0.170n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171372
PNG
(US9085571, Table 1, Compound 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
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 0.210n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498814
PNG
(CHEMBL3627876)
Show SMILES COC[C@H]1C[C@@H](O)CN1C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29-,32+,33-/m1/s1
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 0.270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498808
PNG
(CHEMBL3627874)
Show SMILES COC[C@H]1C[C@H](O)CN1C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29+,32+,33-/m1/s1
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 0.270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171370
PNG
(US9085571, Table 1, Compound 18)
Show SMILES COCc1coc(CN(C)C(=O)c2cccc(c2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)n1 |r|
Show InChI InChI=1S/C36H44N4O8S/c1-25(2)20-40(49(44,45)31-16-14-30(47-5)15-17-31)21-33(41)32(18-26-10-7-6-8-11-26)38-35(42)27-12-9-13-28(19-27)36(43)39(3)22-34-37-29(23-46-4)24-48-34/h6-17,19,24-25,32-33,41H,18,20-23H2,1-5H3,(H,38,42)/t32-,33+/m0/s1
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 0.310n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498812
PNG
(CHEMBL3627855)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C33H41N3O7S/c1-24(2)22-36(44(40,41)29-14-12-28(42-3)13-15-29)23-31(37)30(20-25-8-5-4-6-9-25)34-32(38)26-10-7-11-27(21-26)33(39)35-16-18-43-19-17-35/h4-15,21,24,30-31,37H,16-20,22-23H2,1-3H3,(H,34,38)/t30-,31+/m0/s1
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 0.420n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522184
PNG
(CHEMBL4444017)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N(C)[C@@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C30H39N3O7S/c1-20(2)17-33(41(37,38)24-12-10-23(39-4)11-13-24)18-26(34)25(16-21-8-6-5-7-9-21)31-27-28(30(36)29(27)35)32(3)22-14-15-40-19-22/h5-13,20,22,25-26,31,34H,14-19H2,1-4H3/t22-,25+,26-/m1/s1
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 0.510n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498807
PNG
(CHEMBL3627856)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C34H44N4O6S/c1-25(2)23-38(45(42,43)30-15-13-29(44-4)14-16-30)24-32(39)31(21-26-9-6-5-7-10-26)35-33(40)27-11-8-12-28(22-27)34(41)37-19-17-36(3)18-20-37/h5-16,22,25,31-32,39H,17-21,23-24H2,1-4H3,(H,35,40)/t31-,32+/m0/s1
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 0.540n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171371
PNG
(US9085571, Table 1, Compound 19)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1nc(C)co1)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(44,45)30-15-13-27(22-40)14-16-30)20-32(41)31(17-26-9-6-5-7-10-26)37-34(42)28-11-8-12-29(18-28)35(43)38(4)21-33-36-25(3)23-46-33/h5-16,18,23-24,31-32,40-41H,17,19-22H2,1-4H3,(H,37,42)/t31-,32+/m0/s1
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 0.630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498813
PNG
(CHEMBL3627875)
Show SMILES COC[C@@H]1C[C@H](O)CN1C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29-,32-,33+/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498810
PNG
(CHEMBL3627857)
Show SMILES COC[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29+,32-,33+/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522181
PNG
(CHEMBL4456725)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2N(C)c1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C32H41N3O8S/c1-20(2)17-35(44(39,40)23-12-10-22(41-4)11-13-23)18-27(36)25(16-21-8-6-5-7-9-21)33-28-29(31(38)30(28)37)34(3)26-19-43-32-24(26)14-15-42-32/h5-13,20,24-27,32-33,36H,14-19H2,1-4H3/t24-,25-,26-,27+,32+/m0/s1
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 4.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498809
PNG
(CHEMBL3627852)
Show SMILES CCCN(C)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C33H43N3O6S/c1-6-19-35(4)33(39)27-14-10-13-26(21-27)32(38)34-30(20-25-11-8-7-9-12-25)31(37)23-36(22-24(2)3)43(40,41)29-17-15-28(42-5)16-18-29/h7-18,21,24,30-31,37H,6,19-20,22-23H2,1-5H3,(H,34,38)/t30-,31+/m0/s1
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 5.10n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522183
PNG
(CHEMBL4467544)
Show SMILES [H][C@]12CCO[C@@]1([H])OC[C@H]2Nc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C31H39N3O8S/c1-19(2)16-34(43(38,39)22-11-9-21(40-3)10-12-22)17-26(35)24(15-20-7-5-4-6-8-20)32-27-28(30(37)29(27)36)33-25-18-42-31-23(25)13-14-41-31/h4-12,19,23-26,31-33,35H,13-18H2,1-3H3/t23-,24+,25-,26-,31+/m1/s1
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 5.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171367
PNG
(US9085571, Table 1, Compound 15)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H47N3O6S/c1-6-20-37(21-7-2)35(41)29-15-11-14-28(23-29)34(40)36-32(22-27-12-9-8-10-13-27)33(39)25-38(24-26(3)4)45(42,43)31-18-16-30(44-5)17-19-31/h8-19,23,26,32-33,39H,6-7,20-22,24-25H2,1-5H3,(H,36,40)/t32-,33+/m0/s1
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 12n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171369
PNG
(US9085571, Table 1, Compound 17)
Show SMILES CCCN(C)C(=O)c1cc(OC)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C34H45N3O7S/c1-7-17-36(4)34(40)27-19-26(20-29(21-27)44-6)33(39)35-31(18-25-11-9-8-10-12-25)32(38)23-37(22-24(2)3)45(41,42)30-15-13-28(43-5)14-16-30/h8-16,19-21,24,31-32,38H,7,17-18,22-23H2,1-6H3,(H,35,39)/t31-,32+/m0/s1
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 20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498811
PNG
(CHEMBL3627851)
Show SMILES CCCNC(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H41N3O6S/c1-5-18-33-31(37)25-12-9-13-26(20-25)32(38)34-29(19-24-10-7-6-8-11-24)30(36)22-35(21-23(2)3)42(39,40)28-16-14-27(41-4)15-17-28/h6-17,20,23,29-30,36H,5,18-19,21-22H2,1-4H3,(H,33,37)(H,34,38)/t29-,30+/m0/s1
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 25n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522186
PNG
(CHEMBL4445644)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(O[C@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H36N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-25(32)24(15-20-7-5-4-6-8-20)30-26-27(33)28(34)29(26)39-22-13-14-38-18-22/h4-12,19,22,24-25,30,32H,13-18H2,1-3H3/t22-,24-,25+/m0/s1
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 31n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522189
PNG
(CHEMBL4469790)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2Nc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C31H39N3O8S/c1-19(2)16-34(43(38,39)22-11-9-21(40-3)10-12-22)17-26(35)24(15-20-7-5-4-6-8-20)32-27-28(30(37)29(27)36)33-25-18-42-31-23(25)13-14-41-31/h4-12,19,23-26,31-33,35H,13-18H2,1-3H3/t23-,24-,25-,26+,31+/m0/s1
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 55n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171362
PNG
(US9085571, Table 1, Compound 10)
Show SMILES CCCN(C)C(=O)c1cc(NC)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C34H46N4O6S/c1-7-17-37(5)34(41)27-19-26(20-28(21-27)35-4)33(40)36-31(18-25-11-9-8-10-12-25)32(39)23-38(22-24(2)3)45(42,43)30-15-13-29(44-6)14-16-30/h8-16,19-21,24,31-32,35,39H,7,17-18,22-23H2,1-6H3,(H,36,40)/t31-,32+/m0/s1
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 158n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522185
PNG
(CHEMBL4474819)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N[C@@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H37N3O7S/c1-19(2)16-32(40(36,37)23-11-9-22(38-3)10-12-23)17-25(33)24(15-20-7-5-4-6-8-20)31-27-26(28(34)29(27)35)30-21-13-14-39-18-21/h4-12,19,21,24-25,30-31,33H,13-18H2,1-3H3/t21-,24+,25-/m1/s1
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 200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522192
PNG
(CHEMBL4570048)
Show SMILES [H][C@]12CCO[C@@]1([H])OC[C@H]2N(C)c1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C32H41N3O8S/c1-20(2)17-35(44(39,40)23-12-10-22(41-4)11-13-23)18-27(36)25(16-21-8-6-5-7-9-21)33-28-29(31(38)30(28)37)34(3)26-19-43-32-24(26)14-15-42-32/h5-13,20,24-27,32-33,36H,14-19H2,1-4H3/t24-,25+,26-,27-,32+/m1/s1
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 201n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522190
PNG
(CHEMBL4440087)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(O[C@@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H36N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-25(32)24(15-20-7-5-4-6-8-20)30-26-27(33)28(34)29(26)39-22-13-14-38-18-22/h4-12,19,22,24-25,30,32H,13-18H2,1-3H3/t22-,24+,25-/m1/s1
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 226n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522191
PNG
(CHEMBL4558365)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N(C)[C@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C30H39N3O7S/c1-20(2)17-33(41(37,38)24-12-10-23(39-4)11-13-24)18-26(34)25(16-21-8-6-5-7-9-21)31-27-28(30(36)29(27)35)32(3)22-14-15-40-19-22/h5-13,20,22,25-26,31,34H,14-19H2,1-4H3/t22-,25-,26+/m0/s1
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 397n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522187
PNG
(CHEMBL4437581)
Show SMILES CCOc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C27H34N2O7S/c1-5-36-27-24(25(31)26(27)32)28-22(15-19-9-7-6-8-10-19)23(30)17-29(16-18(2)3)37(33,34)21-13-11-20(35-4)12-14-21/h6-14,18,22-23,28,30H,5,15-17H2,1-4H3/t22-,23+/m0/s1
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 463n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522182
PNG
(CHEMBL4556792)
Show SMILES COCCOc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C28H36N2O8S/c1-19(2)17-30(39(34,35)22-12-10-21(37-4)11-13-22)18-24(31)23(16-20-8-6-5-7-9-20)29-25-26(32)27(33)28(25)38-15-14-36-3/h5-13,19,23-24,29,31H,14-18H2,1-4H3/t23-,24+/m0/s1
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 1.96E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522188
PNG
(CHEMBL4467187)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N[C@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H37N3O7S/c1-19(2)16-32(40(36,37)23-11-9-22(38-3)10-12-23)17-25(33)24(15-20-7-5-4-6-8-20)31-27-26(28(34)29(27)35)30-21-13-14-39-18-21/h4-12,19,21,24-25,30-31,33H,13-18H2,1-3H3/t21-,24-,25+/m0/s1
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 6.10E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31531
PNG
(Substituted Benzamide Derivative, 2 | med.21724, C...)
Show SMILES C[C@@H](NC(=O)c1cc(CN)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H22N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,13,22H2,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 460n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31523
PNG
(Compound 6 | Naphthalene and Benzamide Derivative,...)
Show SMILES C[C@@H](NC(=O)c1cc(NC(C)=O)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1
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n/an/a 560n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31530
PNG
(2-methyl-5-[(methylamino)methyl]-N-[(1R)-1-(naphth...)
Show SMILES CNCc1ccc(C)c(c1)C(=O)N[C@H](C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C22H24N2O/c1-15-11-12-17(14-23-3)13-21(15)22(25)24-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,23H,14H2,1-3H3,(H,24,25)/t16-/m1/s1
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n/an/a 1.30E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31528
PNG
(Substituted Benzamide Derivative, 32)
Show SMILES C[C@@H](NC(=O)c1cc(I)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C20H18INO/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 1.40E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31520
PNG
(Naphthalene and Benzamide Derivative, 5h)
Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C20H19NO/c1-14-8-3-5-11-17(14)20(22)21-15(2)18-13-7-10-16-9-4-6-12-19(16)18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 2.30E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31524
PNG
(5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...)
Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 2.64E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31527
PNG
(Substituted Benzamide Derivative, 40)
Show SMILES COCc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H22N2O2/c1-14(18-9-5-7-15-6-3-4-8-19(15)18)23-21(24)20-12-17(22)11-10-16(20)13-25-2/h3-12,14H,13,22H2,1-2H3,(H,23,24)/t14-/m1/s1
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n/an/a 2.70E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31529
PNG
(Substituted Benzamide Derivative, 47)
Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C26H30N2O3/c1-17-13-14-19(16-27-25(30)31-26(3,4)5)15-23(17)24(29)28-18(2)21-12-8-10-20-9-6-7-11-22(20)21/h6-15,18H,16H2,1-5H3,(H,27,30)(H,28,29)/t18-/m1/s1
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n/an/a 4.80E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31526
PNG
(Substituted Benzamide Derivative, 33)
Show SMILES C[C@@H](NC(=O)c1cc(ccc1C)C#N)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H18N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,1-2H3,(H,23,24)/t15-/m1/s1
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n/an/a 5.20E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31508
PNG
(Substituted Benzamide Derivative, lead | med.21724...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO/c1-14-7-3-6-10-19(14)20(22)21-15(2)17-12-11-16-8-4-5-9-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 8.70E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31525
PNG
(Substituted Benzamide Derivative, 29 | med.21724, ...)
Show SMILES Cc1ccc(N)cc1C(=O)NC(C)(C)c1cccc2ccccc12
Show InChI InChI=1S/C21H22N2O/c1-14-11-12-16(22)13-18(14)20(24)23-21(2,3)19-10-6-8-15-7-4-5-9-17(15)19/h4-13H,22H2,1-3H3,(H,23,24)
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n/an/a 1.11E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31514
PNG
(Naphthyl and Benzamide Derivative, 5f)
Show SMILES C[C@@H](NC(=O)c1c(C)cccc1C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C21H21NO/c1-14-7-6-8-15(2)20(14)21(23)22-16(3)18-12-11-17-9-4-5-10-19(17)13-18/h4-13,16H,1-3H3,(H,22,23)/t16-/m1/s1
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n/an/a 1.21E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31512
PNG
(Substituted Benzamide Derivative, 5d)
Show SMILES COc1cccc(c1)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO2/c1-14(16-11-10-15-6-3-4-7-17(15)12-16)21-20(22)18-8-5-9-19(13-18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 1.35E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31509
PNG
(Substituted Benzamide Derivative, 5a)
Show SMILES C[C@@H](NC(=O)c1cccc(C)c1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO/c1-14-6-5-9-19(12-14)20(22)21-15(2)17-11-10-16-7-3-4-8-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 1.48E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31521
PNG
(Naphthalene and Benzamide Derivative, 21 | med.217...)
Show SMILES C[C@@H](N(C)C(=O)c1ccccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C21H21NO/c1-15-9-4-6-12-18(15)21(23)22(3)16(2)19-14-8-11-17-10-5-7-13-20(17)19/h4-14,16H,1-3H3/t16-/m1/s1
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n/an/a 2.26E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31522
PNG
(Naphthalene and Benzamide Derivative, 23)
Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-9-11-16(20)12-10-15)17-8-4-6-14-5-2-3-7-18(14)17/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1
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n/an/a 2.48E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31510
PNG
(Substituted Benzamide Derivative, 5b)
Show SMILES C[C@@H](NC(=O)c1ccc(C)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO/c1-14-7-9-17(10-8-14)20(22)21-15(2)18-12-11-16-5-3-4-6-19(16)13-18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1
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n/an/a 2.91E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31516
PNG
(Naphthyl and Benzamide Derivative, 9)
Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-8-10-18(20)11-9-15)16-7-6-14-4-2-3-5-17(14)12-16/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1
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n/an/a 4.61E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31511
PNG
(Substituted Benzamide Derivative, 5c)
Show SMILES COc1ccccc1C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO2/c1-14(16-12-11-15-7-3-4-8-17(15)13-16)21-20(22)18-9-5-6-10-19(18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 9.00E+4n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31513
PNG
(Substituted Benzamide Derivative, 5e)
Show SMILES COc1ccc(cc1)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C20H19NO2/c1-14(17-8-7-15-5-3-4-6-18(15)13-17)21-20(22)16-9-11-19(23-2)12-10-16/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 1.49E+5n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855]


(Human SARS coronavirus (SARS-CoV))		BDBM31518
PNG
(Naphthyl and Benzamide Derivative, 14 | racemic)
Show SMILES CCC(NC(=O)c1ccccc1C)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H21NO/c1-3-20(22-21(23)19-11-7-4-8-15(19)2)18-13-12-16-9-5-6-10-17(16)14-18/h4-14,20H,3H2,1-2H3,(H,22,23)
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n/an/an/an/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...

J Med Chem 52: 5228-40 (2009)


Article DOI: 10.1021/jm900611t
BindingDB Entry DOI: 10.7270/Q2P8497Z
More data for this
Ligand-Target Pair
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