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Compile Data Set for Download or QSAR

Found 258 hits with Last Name = 'aoki' and Initial = 'm'   
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))
BDBM50498523
PNG
(CHEMBL3605643)
Show SMILES CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12
Show InChI InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
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UniProtKB/TrEMBL

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0.00150n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457611
PNG
(CHEMBL4214453)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498524
PNG
(CHEMBL3605638)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](N=[N+]=[N-])[C@@H]12
Show InChI InChI=1S/C28H37N5O8S/c1-18(2)14-33(42(36,37)21-11-9-20(38-3)10-12-21)15-24(34)22(13-19-7-5-4-6-8-19)30-28(35)41-25-17-40-27-26(25)23(16-39-27)31-32-29/h4-12,18,22-27,34H,13-17H2,1-3H3,(H,30,35)/t22-,23-,24+,25-,26-,27+/m0/s1
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0.00390n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457604
PNG
(CHEMBL4213229)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC[C@@H]1[C@@H]23
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29-/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498534
PNG
(CHEMBL3605635)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](NC(C)C)[C@@H]12
Show InChI InChI=1S/C31H45N3O8S/c1-20(2)16-34(43(37,38)24-13-11-23(39-5)12-14-24)17-27(35)25(15-22-9-7-6-8-10-22)33-31(36)42-28-19-41-30-29(28)26(18-40-30)32-21(3)4/h6-14,20-21,25-30,32,35H,15-19H2,1-5H3,(H,33,36)/t25-,26-,27+,28-,29-,30+/m0/s1
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0.00630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457612
PNG
(CHEMBL4218164)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23
Show InChI InChI=1S/C31H42N2O8S/c1-20(2)17-33(42(36,37)24-11-9-23(38-3)10-12-24)18-27(34)26(15-21-7-5-4-6-8-21)32-31(35)41-28-16-22-19-40-30-29(22)25(28)13-14-39-30/h4-12,20,22,25-30,34H,13-19H2,1-3H3,(H,32,35)/t22-,25-,26+,27-,28-,29+,30+/m1/s1
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0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498528
PNG
(CHEMBL3605644)
Show SMILES CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@H]12
Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1
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0.00990n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457608
PNG
(CHEMBL4211505)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H44N4O7S2/c1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32/h3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40)/t22?,25-,27-,28+,29-,31+,32+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498531
PNG
(CHEMBL3605642)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@@H]([C@@H]12)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H49N3O10S/c1-22(2)18-37(48(41,42)25-15-13-24(43-7)14-16-25)19-28(38)26(17-23-11-9-8-10-12-23)35-32(39)46-29-21-45-31-30(29)27(20-44-31)36(6)33(40)47-34(3,4)5/h8-16,22,26-31,38H,17-21H2,1-7H3,(H,35,39)/t26-,27-,28+,29-,30-,31+/m0/s1
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0.0120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457610
PNG
(CHEMBL4207145)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CC2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,25-,27-,28+,29-,31+,32+/m0/s1
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0.0120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498527
PNG
(CHEMBL3605640)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](NC(=O)OC(C)(C)C)[C@@H]12
Show InChI InChI=1S/C33H47N3O10S/c1-21(2)17-36(47(40,41)24-14-12-23(42-6)13-15-24)18-27(37)25(16-22-10-8-7-9-11-22)34-31(38)45-28-20-44-30-29(28)26(19-43-30)35-32(39)46-33(3,4)5/h7-15,21,25-30,37H,16-20H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29-,30+/m0/s1
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0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498530
PNG
(CHEMBL3605637)
Show SMILES CCN(CC)[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12
Show InChI InChI=1S/C32H47N3O8S/c1-6-34(7-2)27-20-41-31-30(27)29(21-42-31)43-32(37)33-26(17-23-11-9-8-10-12-23)28(36)19-35(18-22(3)4)44(38,39)25-15-13-24(40-5)14-16-25/h8-16,22,26-31,36H,6-7,17-21H2,1-5H3,(H,33,37)/t26-,27-,28+,29-,30-,31+/m0/s1
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0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498526
PNG
(CHEMBL3605636)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@@H]([C@@H]12)N(C)C
Show InChI InChI=1S/C30H43N3O8S/c1-20(2)16-33(42(36,37)23-13-11-22(38-5)12-14-23)17-26(34)24(15-21-9-7-6-8-10-21)31-30(35)41-27-19-40-29-28(27)25(18-39-29)32(3)4/h6-14,20,24-29,34H,15-19H2,1-5H3,(H,31,35)/t24-,25-,26+,27-,28-,29+/m0/s1
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0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498532
PNG
(CHEMBL3605641)
Show SMILES COC(=O)N[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12
Show InChI InChI=1S/C30H41N3O10S/c1-19(2)15-33(44(37,38)22-12-10-21(39-3)11-13-22)16-25(34)23(14-20-8-6-5-7-9-20)31-30(36)43-26-18-42-28-27(26)24(17-41-28)32-29(35)40-4/h5-13,19,23-28,34H,14-18H2,1-4H3,(H,31,36)(H,32,35)/t23-,24-,25+,26-,27-,28+/m0/s1
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0.0240n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498533
PNG
(CHEMBL3605646)
Show SMILES CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12
Show InChI InChI=1S/C30H43N3O8S/c1-5-31-25-18-39-29-28(25)27(19-40-29)41-30(35)32-24(15-21-9-7-6-8-10-21)26(34)17-33(16-20(2)3)42(36,37)23-13-11-22(38-4)12-14-23/h6-14,20,24-29,31,34H,5,15-19H2,1-4H3,(H,32,35)/t24-,25-,26+,27-,28-,29+/m0/s1
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0.0270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457613
PNG
(CHEMBL4205056)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OCC[C@@H]1[C@@H]23
Show InChI InChI=1S/C31H42N2O8S/c1-20(2)17-33(42(36,37)24-11-9-23(38-3)10-12-24)18-27(34)26(15-21-7-5-4-6-8-21)32-31(35)41-28-16-22-19-40-30-29(22)25(28)13-14-39-30/h4-12,20,22,25-30,34H,13-19H2,1-3H3,(H,32,35)/t22-,25-,26-,27+,28-,29+,30+/m0/s1
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0.0450n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498529
PNG
(CHEMBL3605645)
Show SMILES CCN([C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@H]12)C(=O)OC(C)(C)C
Show InChI InChI=1S/C35H51N3O10S/c1-8-38(34(41)48-35(4,5)6)28-21-45-32-31(28)30(22-46-32)47-33(40)36-27(18-24-12-10-9-11-13-24)29(39)20-37(19-23(2)3)49(42,43)26-16-14-25(44-7)15-17-26/h9-17,23,27-32,39H,8,18-22H2,1-7H3,(H,36,40)/t27-,28-,29+,30-,31-,32+/m0/s1
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0.0480n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457603
PNG
(CHEMBL4217920)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3O[C@H](C)C[C@@H]1[C@@H]23
Show InChI InChI=1S/C32H44N2O8S/c1-20(2)17-34(43(37,38)25-12-10-24(39-4)11-13-25)18-28(35)27(15-22-8-6-5-7-9-22)33-32(36)42-29-16-23-19-40-31-30(23)26(29)14-21(3)41-31/h5-13,20-21,23,26-31,35H,14-19H2,1-4H3,(H,33,36)/t21-,23+,26+,27+,28-,29+,30-,31+/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457605
PNG
(CHEMBL4210992)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@@H]2CO[C@@H]3OC[C@H]1[C@H]23
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27+,28+,29-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457602
PNG
(CHEMBL4214741)
Show SMILES COC[C@@H]1C[C@H]2[C@H](C[C@H]3CO[C@@H](O1)[C@@H]23)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C33H46N2O9S/c1-21(2)17-35(45(38,39)26-12-10-24(41-4)11-13-26)18-29(36)28(14-22-8-6-5-7-9-22)34-33(37)44-30-15-23-19-42-32-31(23)27(30)16-25(43-32)20-40-3/h5-13,21,23,25,27-32,36H,14-20H2,1-4H3,(H,34,37)/t23-,25-,27-,28-,29+,30-,31+,32-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127171
PNG
(CHEMBL299578 | N-{3-[(4-Amino-benzenesulfonyl)-iso...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H42N4O7S3/c1-24(2)21-38(48(44,45)30-17-14-28(35)15-18-30)22-33(39)31(19-25-9-5-4-6-10-25)36-34(40)32(37-47(3,42)43)23-46(41)29-16-13-26-11-7-8-12-27(26)20-29/h4-18,20,24,31-33,37,39H,19,21-23,35H2,1-3H3,(H,36,40)/t31-,32+,33+,46?/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM810
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O
Show InChI InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.190n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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)


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
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)


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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127172
PNG
(4-Amino-N-[3-benzyl-2-hydroxy-6-methanesulfonylami...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)C=C[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C35H43N3O6S3/c1-26(2)23-38(47(43,44)34-19-15-31(36)16-20-34)24-35(39)30(21-27-9-5-4-6-10-27)13-17-32(37-46(3,41)42)25-45(40)33-18-14-28-11-7-8-12-29(28)22-33/h4-20,22,26,30,32,35,37,39H,21,23-25,36H2,1-3H3/t30-,32-,35+,45?/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457606
PNG
(CHEMBL4215950)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3CCC[C@@H]1[C@@H]23
Show InChI InChI=1S/C32H44N2O7S/c1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t23-,26-,27-,28+,29-,30-,31+/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457609
PNG
(CHEMBL4218875)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Show InChI InChI=1S/C34H44N4O7S2/c1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32/h3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40)/t22-,25-,27+,28-,29-,31+,32+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498525
PNG
(CHEMBL3605639)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](N)[C@@H]12
Show InChI InChI=1S/C28H39N3O8S/c1-18(2)14-31(40(34,35)21-11-9-20(36-3)10-12-21)15-24(32)23(13-19-7-5-4-6-8-19)30-28(33)39-25-17-38-27-26(25)22(29)16-37-27/h4-12,18,22-27,32H,13-17,29H2,1-3H3,(H,30,33)/t22-,23-,24+,25-,26-,27+/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
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
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)


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
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)


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
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)


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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50457607
PNG
(CHEMBL4206617)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3CCC[C@H]1[C@H]23
Show InChI InChI=1S/C32H44N2O7S/c1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t23-,26-,27+,28-,29-,30-,31+/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
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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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


BindingDB Entry DOI: 10.7270/Q2862KFS
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 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
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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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...


J Med Chem 61: 4561-4577 (2018)


BindingDB Entry DOI: 10.7270/Q2445Q35
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 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
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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16n/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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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)


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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50095997
PNG
(3',4',7-trihydroxyisoflavone | CHEMBL13486)
Show SMILES Oc1ccc2c(c1)occ(-c1ccc(O)c(O)c1)c2=O
Show InChI InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
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38n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)


J Med Chem 44: 540-7 (2001)


Article DOI: 10.1021/jm000386o
BindingDB Entry DOI: 10.7270/Q2W66MGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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47n/an/an/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
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
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)


BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor (MIF)


(Homo sapiens (Human))
BDBM50096004
PNG
(7-Hydroxy-3-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-y...)
Show SMILES Oc1ccc2cc(-c3nc(cs3)-c3cc4ccccc4oc3=O)c(=O)oc2c1
Show InChI InChI=1S/C21H11NO5S/c23-13-6-5-12-8-15(21(25)27-18(12)9-13)19-22-16(10-28-19)14-7-11-3-1-2-4-17(11)26-20(14)24/h1-10,23H
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280n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)


J Med Chem 44: 540-7 (2001)


Article DOI: 10.1021/jm000386o
BindingDB Entry DOI: 10.7270/Q2W66MGR
More data for this
Ligand-Target Pair
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