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Compile Data Set for Download or QSAR

Found 15418 hits with Last Name = 'tsu' and Initial = 'h'   
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))		BDBM50469417
PNG
(CHEMBL4293023)
Show SMILES [H][C@]12C[C@H](C[C@@]1([H])OC(=O)N2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
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 0.00120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498523
PNG
(CHEMBL3605643)
Show SMILES [H][C@]12OC[C@H](NC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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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 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)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484842
PNG
(CHEMBL1958482 | GRL-0249A)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](CO2)NC(=O)OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1
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 0.00180n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110797
PNG
(US8614206, 346)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)ccc(I)c2F)c1N1CC[C@@H](N)CC(F)(F)C1 |r|
Show InChI InChI=1S/C20H20F4IN7OS/c1-31-19(32-5-4-9(26)6-20(23,24)8-32)12(7-28-31)29-17(33)15-16(27)34-18(30-15)13-10(21)2-3-11(25)14(13)22/h2-3,7,9H,4-6,8,26-27H2,1H3,(H,29,33)/t9-/m1/s1
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 0.00200n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528152
PNG
(CHEMBL4532946)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/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 HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110798
PNG
(US8614206, 347)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)ccc(I)c2F)c1N1CC[C@H](N)CC(F)(F)C1 |r|
Show InChI InChI=1S/C20H20F4IN7OS/c1-31-19(32-5-4-9(26)6-20(23,24)8-32)12(7-28-31)29-17(33)15-16(27)34-18(30-15)13-10(21)2-3-11(25)14(13)22/h2-3,7,9H,4-6,8,26-27H2,1H3,(H,29,33)/t9-/m0/s1
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 0.00200n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528147
PNG
(CHEMBL4514504)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-25-30(14-23)45-32(35-25)34-22-8-9-22)17-27(38)26(12-20-6-4-3-5-7-20)36-33(39)44-28-13-21-18-42-31-24(21)15-29(28)43-31/h3-7,10-11,14,19,21-22,24,26-29,31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,26+,27-,28?,29?,31-/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 HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110726
PNG
(US8614206, 252 | US8614206, 254 | US8614206, 352 |...)
Show SMILES COC1(C)CC(N)CCN(C1)c1c(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)cnn1C
Show InChI InChI=1S/C22H27F2N7O2S/c1-22(33-3)9-12(25)7-8-31(11-22)21-15(10-27-30(21)2)28-19(32)17-18(26)34-20(29-17)16-13(23)5-4-6-14(16)24/h4-6,10,12H,7-9,11,25-26H2,1-3H3,(H,28,32)
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 0.00200n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457611
PNG
(CHEMBL4214453)
Show SMILES [H][C@]12CO[C@]3([H])OCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc4nc(NC5CC5)sc4c1)[C@]23[H] |r|
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)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480930
PNG
(CHEMBL584130 | KNI-814)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r|
Show InChI InChI=1S/C33H39N3O5S/c1-20-11-9-12-21(2)25(20)18-34-31(40)29-33(4,5)42-19-36(29)32(41)28(38)26(17-23-13-7-6-8-14-23)35-30(39)24-15-10-16-27(37)22(24)3/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
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 0.00240n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay

J Med Chem 52: 7604-17 (2009)


Article DOI: 10.1021/jm9005115
BindingDB Entry DOI: 10.7270/Q2FR00F2
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483336
PNG
(CHEMBL1651153 | GRL-0476)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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 0.00270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110938
PNG
(US8614206, 495)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)c1N1CCC(C)(N)CC(F)(F)C1
Show InChI InChI=1S/C21H23F4N7OS/c1-20(27)6-7-32(10-21(24,25)9-20)19-13(8-28-31(19)2)29-17(33)15-16(26)34-18(30-15)14-11(22)4-3-5-12(14)23/h3-5,8H,6-7,9-10,26-27H2,1-2H3,(H,29,33)
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 0.00300n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110712
PNG
(US8614206, 167)
Show SMILES CN=C(C(NC(=O)c1nc(sc1N)-c1c(F)cccc1F)C=N)N1CC[C@@H](N)CC(F)(F)C1 |r,w:1.0|
Show InChI InChI=1S/C20H23F4N7OS/c1-28-17(31-6-5-10(26)7-20(23,24)9-31)13(8-25)29-18(32)15-16(27)33-19(30-15)14-11(21)3-2-4-12(14)22/h2-4,8,10,13,25H,5-7,9,26-27H2,1H3,(H,29,32)/t10-,13?/m1/s1
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 0.00300n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM13925
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
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 0.00350n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498524
PNG
(CHEMBL3605638)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N=[N+]=[N-] |r|
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)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110749
PNG
(US8614206, 282)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2cc(F)ccc2F)c1N1CC[C@H](N)CC(F)(F)C1 |r|
Show InChI InChI=1S/C20H21F4N7OS/c1-30-19(31-5-4-11(25)7-20(23,24)9-31)14(8-27-30)28-17(32)15-16(26)33-18(29-15)12-6-10(21)2-3-13(12)22/h2-3,6,8,11H,4-5,7,9,25-26H2,1H3,(H,28,32)/t11-/m0/s1
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 0.00400n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110701
PNG
(US8614206, 121)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)c1N1CCC(N)CC(F)(F)C1
Show InChI InChI=1S/C20H21F4N7OS/c1-30-19(31-6-5-10(25)7-20(23,24)9-31)13(8-27-30)28-17(32)15-16(26)33-18(29-15)14-11(21)3-2-4-12(14)22/h2-4,8,10H,5-7,9,25-26H2,1H3,(H,28,32)
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 0.00400n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM206677
PNG
(US9260425, 438)
Show SMILES CCc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1cccc(n1)N1CCNCC1
Show InChI InChI=1S/C22H23N7/c1-2-15-10-16(13-24-12-15)19-11-17-20(14-25-19)27-28-22(17)18-4-3-5-21(26-18)29-8-6-23-7-9-29/h3-5,10-14,23H,2,6-9H2,1H3,(H,27,28)
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 0.00400n/an/an/an/an/an/a7.2n/a



Genetech, Inc.

US Patent


Assay Description
PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J....

US Patent US9260425 (2016)


BindingDB Entry DOI: 10.7270/Q2RR1X3X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484847
PNG
(CHEMBL1958483 | GRL-0289A)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)NC(=O)OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27+,28-,29-/m1/s1
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 0.00400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110963
PNG
(US8614206, 520 | US8614206, 521)
Show SMILES COC1C(N)CCN(CC11CC1)c1c(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)cnn1C
Show InChI InChI=1S/C23H27F2N7O2S/c1-31-22(32-9-6-14(26)18(34-2)23(11-32)7-8-23)15(10-28-31)29-20(33)17-19(27)35-21(30-17)16-12(24)4-3-5-13(16)25/h3-5,10,14,18H,6-9,11,26-27H2,1-2H3,(H,29,33)
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 0.00400n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM13925
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
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 0.00450 -64.8n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...

J Med Chem 49: 5252-61 (2006)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q23R0R41
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457604
PNG
(CHEMBL4213229)
Show SMILES [H][C@@]12CO[C@@]3([H])OC[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r|
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)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483338
PNG
(CHEMBL1651155)
Show SMILES [H][C@@]12CCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])CCO2 |r|
Show InChI InChI=1S/C30H42N2O7S/c1-21(2)19-32(40(35,36)24-14-12-23(37-3)13-15-24)20-27(33)26(18-22-8-5-4-6-9-22)31-30(34)39-29-11-7-10-28-25(29)16-17-38-28/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,31,34)/t25-,26+,27-,28-,29+/m1/s1
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 0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM13925
PNG
((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...)
Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/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 HIV1 protease

Bioorg Med Chem 15: 7576-80 (2007)


Article DOI: 10.1016/j.bmc.2007.09.010
BindingDB Entry DOI: 10.7270/Q2VD726P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484190
PNG
(CHEMBL1817686)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1
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 0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...

J Med Chem 54: 5890-901 (2011)


Article DOI: 10.1021/jm200649p
BindingDB Entry DOI: 10.7270/Q2DB84QW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481584
PNG
(CHEMBL589988 | GRL-0355)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C |r|
Show InChI InChI=1S/C31H39N3O7S/c1-19-9-7-8-12-21(19)16-32-27(36)26-31(2,3)42-18-34(26)28(37)25(35)23(15-20-10-5-4-6-11-20)33-30(38)41-24-17-40-29-22(24)13-14-39-29/h4-12,22-26,29,35H,13-18H2,1-3H3,(H,32,36)(H,33,38)/t22-,23-,24-,25-,26+,29+/m0/s1
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 0.00520n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem Lett 20: 1241-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.123
BindingDB Entry DOI: 10.7270/Q2CJ8HB8
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484193
PNG
(CHEMBL1819294)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](O)CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H39N3O7S/c1-18(2)15-31(39(35,36)22-10-8-20(29)9-11-22)16-25(32)24(12-19-6-4-3-5-7-19)30-28(34)38-21-13-23-26(33)17-37-27(23)14-21/h3-11,18,21,23-27,32-33H,12-17,29H2,1-2H3,(H,30,34)/t21-,23-,24+,25-,26+,27-/m1/s1
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 0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...

J Med Chem 54: 5890-901 (2011)


Article DOI: 10.1021/jm200649p
BindingDB Entry DOI: 10.7270/Q2DB84QW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484191
PNG
(CHEMBL1819295)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H42N2O8S/c1-20(2)17-32(41(35,36)24-12-10-22(37-3)11-13-24)18-27(33)26(14-21-8-6-5-7-9-21)31-30(34)40-23-15-25-28(16-23)39-19-29(25)38-4/h5-13,20,23,25-29,33H,14-19H2,1-4H3,(H,31,34)/t23-,25+,26+,27-,28-,29+/m1/s1
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 0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus 1 protease assessed as release of fluorescent N-terminal tripeptide using fluorogenic substrate by continu...

J Med Chem 54: 5890-901 (2011)


Article DOI: 10.1021/jm200649p
BindingDB Entry DOI: 10.7270/Q2DB84QW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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 0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 56: 6792-802 (2013)


Article DOI: 10.1021/jm400768f
BindingDB Entry DOI: 10.7270/Q2K07764
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528144
PNG
(CHEMBL4435411)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26+,27-,29?,30?,31-/m1/s1
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 0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110711
PNG
(US8614206, 166)
Show SMILES CN=C(C(NC(=O)c1nc(sc1N)-c1c(F)cccc1F)C=N)N1CC[C@H](N)CC(F)(F)C1 |r,w:1.0|
Show InChI InChI=1S/C20H23F4N7OS/c1-28-17(31-6-5-10(26)7-20(23,24)9-31)13(8-25)29-18(32)15-16(27)33-19(30-15)14-11(21)3-2-4-12(14)22/h2-4,8,10,13,25H,5-7,9,26-27H2,1H3,(H,29,32)/t10-,13?/m0/s1
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 0.00600n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110820
PNG
(US8614206, 371 | US8614206, 372)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)c1N1CCC(O)CC(F)(F)C1
Show InChI InChI=1S/C20H20F4N6O2S/c1-29-19(30-6-5-10(31)7-20(23,24)9-30)13(8-26-29)27-17(32)15-16(25)33-18(28-15)14-11(21)3-2-4-12(14)22/h2-4,8,10,31H,5-7,9,25H2,1H3,(H,27,32)
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 0.00600n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110906
PNG
(US8614206, 459)
Show SMILES COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC(N)CC(F)(F)C3)c(N)s2)c(F)c1
Show InChI InChI=1S/C21H23F4N7O2S/c1-31-20(32-4-3-10(26)7-21(24,25)9-32)14(8-28-31)29-18(33)16-17(27)35-19(30-16)15-12(22)5-11(34-2)6-13(15)23/h5-6,8,10H,3-4,7,9,26-27H2,1-2H3,(H,29,33)
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 0.00600n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498534
PNG
(CHEMBL3605635)
Show SMILES [H][C@]12OC[C@H](NC(C)C)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
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)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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 0.00680n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells

J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.M703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528145
PNG
(CHEMBL4586218)
Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-25-30(12-23)47-32(37-25)36-22-3-4-22)15-27(40)26(9-18-7-20(34)11-21(35)8-18)38-33(41)46-28-10-19-16-44-31-24(19)13-29(28)45-31/h5-8,11-12,17,19,22,24,26-29,31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,26-,27+,28-,29?,31-/m0/s1
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 0.00700n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110767
PNG
(US8614206, 316 | US8614206, 317 | US8614206, 320 |...)
Show SMILES COC1CC(N)CCN(C1)c1c(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)cnn1C
Show InChI InChI=1S/C21H25F2N7O2S/c1-29-21(30-7-6-11(24)8-12(10-30)32-2)15(9-26-29)27-19(31)17-18(25)33-20(28-17)16-13(22)4-3-5-14(16)23/h3-5,9,11-12H,6-8,10,24-25H2,1-2H3,(H,27,31)
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 0.00700n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110857
PNG
(US8614206, 408 | US8614206, 409)
Show SMILES CNC1CCN(CC(F)(F)C1)c1c(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)cnn1C
Show InChI InChI=1S/C21H23F4N7OS/c1-27-11-6-7-32(10-21(24,25)8-11)20-14(9-28-31(20)2)29-18(33)16-17(26)34-19(30-16)15-12(22)4-3-5-13(15)23/h3-5,9,11,27H,6-8,10,26H2,1-2H3,(H,29,33)
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 0.00700n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110796
PNG
(US8614206, 345)
Show SMILES N[C@@H]1CCN(CC(F)(F)C1)c1c(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)cnn1C1CC1 |r|
Show InChI InChI=1S/C22H23F4N7OS/c23-13-2-1-3-14(24)16(13)20-31-17(18(28)35-20)19(34)30-15-9-29-33(12-4-5-12)21(15)32-7-6-11(27)8-22(25,26)10-32/h1-3,9,11-12H,4-8,10,27-28H2,(H,30,34)/t11-/m1/s1
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 0.00700n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110722
PNG
(US8614206, 248)
Show SMILES Cn1ncc(NC(=O)c2nc(cnc2N)-c2ccccc2F)c1N1CC[C@@H](N)CC(F)(F)C1 |r|
Show InChI InChI=1S/C21H23F3N8O/c1-31-20(32-7-6-12(25)8-21(23,24)11-32)16(10-28-31)30-19(33)17-18(26)27-9-15(29-17)13-4-2-3-5-14(13)22/h2-5,9-10,12H,6-8,11,25H2,1H3,(H2,26,27)(H,30,33)/t12-/m1/s1
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 0.00700n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484845
PNG
(CHEMBL1958480)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H](CO2)NC(C)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O8S/c1-20(2)17-34(43(38,39)25-12-10-23(40-4)11-13-25)18-29(36)27(14-22-8-6-5-7-9-22)33-31(37)42-24-15-26-28(32-21(3)35)19-41-30(26)16-24/h5-13,20,24,26-30,36H,14-19H2,1-4H3,(H,32,35)(H,33,37)/t24-,26-,27+,28-,29-,30-/m1/s1
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 0.00740n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484841
PNG
(CHEMBL1958481)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H](CO2)NC(C)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O8S/c1-20(2)17-34(43(38,39)25-12-10-23(40-4)11-13-25)18-29(36)27(14-22-8-6-5-7-9-22)33-31(37)42-24-15-26-28(32-21(3)35)19-41-30(26)16-24/h5-13,20,24,26-30,36H,14-19H2,1-4H3,(H,32,35)(H,33,37)/t24-,26-,27+,28+,29-,30-/m1/s1
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 0.00750n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using hexapeptide Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorimetric assay

Bioorg Med Chem Lett 22: 2308-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.061
BindingDB Entry DOI: 10.7270/Q2B85C0X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM206495
PNG
(US9260425, 245 | US9260425, 340)
Show SMILES N[C@H]1CCC[C@H](C1)Nc1cccc(n1)-c1n[nH]c2cnc(cc12)-c1cccnc1 |r|
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 0.00790n/an/an/an/an/an/a7.2n/a



Genetech, Inc.

US Patent


Assay Description
PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J....

US Patent US9260425 (2016)


BindingDB Entry DOI: 10.7270/Q2RR1X3X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110726
PNG
(US8614206, 252 | US8614206, 254 | US8614206, 352 |...)
Show SMILES COC1(C)CC(N)CCN(C1)c1c(NC(=O)c2nc(sc2N)-c2c(F)cccc2F)cnn1C
Show InChI InChI=1S/C22H27F2N7O2S/c1-22(33-3)9-12(25)7-8-31(11-22)21-15(10-27-30(21)2)28-19(32)17-18(26)34-20(29-17)16-13(23)5-4-6-14(16)24/h4-6,10,12H,7-9,11,25-26H2,1-3H3,(H,28,32)
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 0.00800n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528150
PNG
(CHEMBL4449179)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-8-9-25-30(13-23)46-32(36-25)35-22-6-7-22)16-27(39)26(11-19-4-3-5-21(34)10-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-5,8-10,13,18,20,22,24,26-29,31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/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 HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110887
PNG
(US8614206, 438)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2c(F)cncc2F)c1N1CCC(N)CC(F)(F)C1
Show InChI InChI=1S/C19H20F4N8OS/c1-30-18(31-3-2-9(24)4-19(22,23)8-31)12(7-27-30)28-16(32)14-15(25)33-17(29-14)13-10(20)5-26-6-11(13)21/h5-7,9H,2-4,8,24-25H2,1H3,(H,28,32)
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 0.00800n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457612
PNG
(CHEMBL4218164)
Show SMILES [H][C@]12CO[C@]3([H])OCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@]23[H] |r|
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)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM110750
PNG
(US8614206, 283)
Show SMILES Cn1ncc(NC(=O)c2nc(sc2N)-c2cc(F)ccc2F)c1N1CC[C@@H](N)CC(F)(F)C1 |r|
Show InChI InChI=1S/C20H21F4N7OS/c1-30-19(31-5-4-11(25)7-20(23,24)9-31)14(8-27-30)28-17(32)15-16(26)33-18(29-15)12-6-10(21)2-3-13(12)22/h2-3,6,8,11H,4-5,7,9,25-26H2,1H3,(H,28,32)/t11-/m1/s1
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 0.00800n/an/an/an/an/an/a7.2n/a



F. Hoffmann-La Roche AG

US Patent


Assay Description
PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., a...

US Patent US8614206 (2013)


BindingDB Entry DOI: 10.7270/Q2W66JFG
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520752
PNG
(CHEMBL4474261)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](CCS2(=O)=O)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1
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 0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528154
PNG
(CHEMBL4545005)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:2:1:4.6:8,13:11:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)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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 0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
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