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Compile Data Set for Download or QSAR

Found 3690 hits with Last Name = 'walter' and Initial = 'd'   
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
Adenosine deaminase


(Homo sapiens (Human))		BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17|
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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 0.00250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase.

J Med Chem 26: 1478-82 (1983)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29Z95GT
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
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))		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))		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))		BDBM50483334
PNG
(CHEMBL1651160)
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(N)cc1 |r|
Show InChI InChI=1S/C28H39N3O7S/c1-19(2)17-31(39(34,35)22-10-8-21(29)9-11-22)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)38-26-13-15-37-27-23(26)12-14-36-27/h3-11,19,23-27,32H,12-18,29H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/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 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
Adenosine deaminase


(Homo sapiens (Human))		BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |r,c:18|
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase

J Med Chem 26: 1478-82 (1983)

Checked by Author
BindingDB Entry DOI: 10.7270/Q29Z95GT
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 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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 0.0140 -62.0n/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)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9236
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(OC)cc1 |r|
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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 0.0150 -61.8n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00300-1
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
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))		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

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		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483337
PNG
(CHEMBL1651154)
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+/m1/s1
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 0.0680n/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))		BDBM50483335
PNG
(CHEMBL1651161)
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(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)23-10-8-22(19-32)9-11-23)18-26(33)25(16-21-6-4-3-5-7-21)30-29(34)39-27-13-15-38-28-24(27)12-14-37-28/h3-11,20,24-28,32-33H,12-19H2,1-2H3,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
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 0.0850n/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))		BDBM50483341
PNG
(CHEMBL1651159)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H](C2)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/c1-20(2)17-31(40(34,35)25-11-9-23(36-3)10-12-25)18-27(32)26(15-21-7-5-4-6-8-21)30-29(33)39-24-16-22-13-14-37-28(22)38-19-24/h4-12,20,22,24,26-28,32H,13-19H2,1-3H3,(H,30,33)/t22-,24+,26-,27+,28+/m0/s1
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 0.110n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM13924
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(N)cc1 |r|
Show InChI InChI=1S/C28H39N3O6S/c1-19(2)17-31(38(34,35)24-10-8-22(29)9-11-24)18-26(32)25(14-20-6-4-3-5-7-20)30-28(33)37-23-15-21-12-13-36-27(21)16-23/h3-11,19,21,23,25-27,32H,12-18,29H2,1-2H3,(H,30,33)/t21-,23+,25-,26+,27+/m0/s1
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 0.140 -56.2n/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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481586
PNG
(CHEMBL604931)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C29H37N3O6S/c1-19-9-7-8-12-21(19)16-30-26(34)25-29(2,3)39-18-32(25)27(35)24(33)23(15-20-10-5-4-6-11-20)31-28(36)38-22-13-14-37-17-22/h4-12,22-25,33H,13-18H2,1-3H3,(H,30,34)(H,31,36)/t22-,23-,24-,25+/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 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))		BDBM50481579
PNG
(CHEMBL601049)
Show SMILES [H][C@@]12CCO[C@]1([H])C[C@@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C |r|
Show InChI InChI=1S/C32H41N3O6S/c1-20-9-7-8-12-23(20)18-33-29(37)28-32(2,3)42-19-35(28)30(38)27(36)25(15-21-10-5-4-6-11-21)34-31(39)41-24-16-22-13-14-40-26(22)17-24/h4-12,22,24-28,36H,13-19H2,1-3H3,(H,33,37)(H,34,39)/t22-,24+,25-,26+,27-,28+/m0/s1
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 0.290n/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))		BDBM50481582
PNG
(CHEMBL601052)
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)NCc1ccc(CO)cc1C |r|
Show InChI InChI=1S/C32H41N3O8S/c1-19-13-21(16-36)9-10-22(19)15-33-28(38)27-32(2,3)44-18-35(27)29(39)26(37)24(14-20-7-5-4-6-8-20)34-31(40)43-25-17-42-30-23(25)11-12-41-30/h4-10,13,23-27,30,36-37H,11-12,14-18H2,1-3H3,(H,33,38)(H,34,40)/t23-,24-,25-,26-,27+,30+/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 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))		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))		BDBM50481583
PNG
(CHEMBL601050)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])OCO2)OC(=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)16-32-28(36)27-31(2,3)42-17-34(27)29(37)26(35)23(13-20-10-5-4-6-11-20)33-30(38)41-22-14-24-25(15-22)40-18-39-24/h4-12,22-27,35H,13-18H2,1-3H3,(H,32,36)(H,33,38)/t22-,23-,24+,25-,26-,27+/m0/s1
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 0.650n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9264
PNG
((2R)-2-hydroxy-2-[(10S)-16-hydroxy-12-oxo-3,4,5,6,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1 |r|
Show InChI InChI=1S/C29H42N2O7S/c1-21(2)19-31(39(35,36)23-16-14-22(37-3)15-17-23)20-27(33)25-12-8-6-4-5-7-9-18-38-28-24(29(34)30-25)11-10-13-26(28)32/h10-11,13-17,21,25,27,32-33H,4-9,12,18-20H2,1-3H3,(H,30,34)/t25-,27+/m0/s1
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 0.700 -52.3n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481587
PNG
(CHEMBL599785)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOCOC1 |r|
Show InChI InChI=1S/C30H39N3O7S/c1-20-9-7-8-12-22(20)16-31-27(35)26-30(2,3)41-18-33(26)28(36)25(34)24(15-21-10-5-4-6-11-21)32-29(37)40-23-13-14-38-19-39-17-23/h4-12,23-26,34H,13-19H2,1-3H3,(H,31,35)(H,32,37)/t23-,24+,25+,26-/m1/s1
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 0.780n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9262
PNG
((2R)-2-hydroxy-2-[(9S)-15-hydroxy-11-oxo-2,3,4,5,6...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCCCCCOc2c(O)cccc2C(=O)N1 |r|
Show InChI InChI=1S/C28H40N2O7S/c1-20(2)18-30(38(34,35)22-15-13-21(36-3)14-16-22)19-26(32)24-11-7-5-4-6-8-17-37-27-23(28(33)29-24)10-9-12-25(27)31/h9-10,12-16,20,24,26,31-32H,4-8,11,17-19H2,1-3H3,(H,29,33)/t24-,26+/m0/s1
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 1 -51.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481581
PNG
(CHEMBL601051)
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)NCc1ccc(N)cc1C |r|
Show InChI InChI=1S/C31H40N4O7S/c1-18-13-21(32)10-9-20(18)15-33-27(37)26-31(2,3)43-17-35(26)28(38)25(36)23(14-19-7-5-4-6-8-19)34-30(39)42-24-16-41-29-22(24)11-12-40-29/h4-10,13,22-26,29,36H,11-12,14-17,32H2,1-3H3,(H,33,37)(H,34,39)/t22-,23-,24-,25-,26+,29+/m0/s1
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 1n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9270
PNG
((3S)-1,1-dioxo--thiolan-3-yl N-[(2S,3R)-3-hydroxy-...)
Show SMILES [H][C@@]1(CCS(=O)(=O)C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H36N2O8S2/c1-19(2)16-28(38(33,34)23-11-9-21(35-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)36-22-13-14-37(31,32)18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1
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 1.20 -50.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00098-5
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9277
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(C)cc1 |r|
Show InChI InChI=1S/C28H38N2O7S/c1-19(2)16-30(38(33,34)22-11-9-20(3)10-12-22)17-25(31)24(15-21-7-5-4-6-8-21)29-28(32)37-26-18-36-27-23(26)13-14-35-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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 1.20 -50.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00098-5
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9271
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES [H][C@]1(CCS(=O)(=O)[C@]1([H])C(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H42N2O8S2/c1-20(2)18-31(41(36,37)24-13-11-23(38-5)12-14-24)19-26(32)25(17-22-9-7-6-8-10-22)30-29(33)39-27-15-16-40(34,35)28(27)21(3)4/h6-14,20-21,25-28,32H,15-19H2,1-5H3,(H,30,33)/t25-,26+,27+,28+/m0/s1
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 1.40 -50.5n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00098-5
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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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 1.40n/an/an/an/an/an/an/an/a



University of Illinois at Chicago 60607

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity against HIV protease

Bioorg Med Chem Lett 8: 979-82 (1999)


BindingDB Entry DOI: 10.7270/Q2D79BXD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483342
PNG
(CHEMBL1651156)
Show SMILES [H][C@]12CCC[C@@]1([H])[C@H](CCO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |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)39-29-16-17-38-28-11-7-10-25(28)29/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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 1.40n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9273
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-methox...)
Show SMILES [H][C@@]1(CCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H36N2O7S/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)35-22-13-14-34-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1
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 1.5 -50.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00098-5
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9272
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES [H][C@]1(CCS(=O)(=O)[C@]1([H])C(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H41N3O7S2/c1-19(2)17-31(40(36,37)23-12-10-22(29)11-13-23)18-25(32)24(16-21-8-6-5-7-9-21)30-28(33)38-26-14-15-39(34,35)27(26)20(3)4/h5-13,19-20,24-27,32H,14-18,29H2,1-4H3,(H,30,33)/t24-,25+,26+,27+/m0/s1
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 1.5 -50.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00098-5
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9266
PNG
((2R)-2-hydroxy-2-[(11S)-17-hydroxy-13-oxo-2,3,4,5,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCCCCCCCOc2c(O)cccc2C(=O)N1 |r|
Show InChI InChI=1S/C30H44N2O7S/c1-22(2)20-32(40(36,37)24-17-15-23(38-3)16-18-24)21-28(34)26-13-9-7-5-4-6-8-10-19-39-29-25(30(35)31-26)12-11-14-27(29)33/h11-12,14-18,22,26,28,33-34H,4-10,13,19-21H2,1-3H3,(H,31,35)/t26-,28+/m0/s1
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 2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481578
PNG
(CHEMBL589989)
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)NCc1ccc(OC)cc1C |r|
Show InChI InChI=1S/C32H41N3O8S/c1-19-14-22(40-4)11-10-21(19)16-33-28(37)27-32(2,3)44-18-35(27)29(38)26(36)24(15-20-8-6-5-7-9-20)34-31(39)43-25-17-42-30-23(25)12-13-41-30/h5-11,14,23-27,30,36H,12-13,15-18H2,1-4H3,(H,33,37)(H,34,39)/t23-,24-,25-,26-,27+,30+/m0/s1
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 2n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9263
PNG
(2-(but-3-en-1-yloxy)-3-hydroxy-N-[(2R,3S)-2-hydrox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCCCC=C)NC(=O)c1cccc(O)c1OCCC=C |r|
Show InChI InChI=1S/C31H44N2O7S/c1-6-8-10-11-14-27(32-31(36)26-13-12-15-28(34)30(26)40-20-9-7-2)29(35)22-33(21-23(3)4)41(37,38)25-18-16-24(39-5)17-19-25/h6-7,12-13,15-19,23,27,29,34-35H,1-2,8-11,14,20-22H2,3-5H3,(H,32,36)/t27-,29+/m0/s1
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 2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50417494
PNG
(CHEMBL1288285)
Show SMILES CC(C)(C(=O)Nc1ccc(N2CCC3(CCN(CC4CC4)C3)CC2)c(Cl)c1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C29H35ClF3N3O/c1-27(2,21-4-3-5-22(16-21)29(31,32)33)26(37)34-23-8-9-25(24(30)17-23)36-14-11-28(12-15-36)10-13-35(19-28)18-20-6-7-20/h3-5,8-9,16-17,20H,6-7,10-15,18-19H2,1-2H3,(H,34,37)
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay

Bioorg Med Chem Lett 20: 7341-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.065
BindingDB Entry DOI: 10.7270/Q2BV7HWV
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM563
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 |r|
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-,26+,27-,29+/m0/s1
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 2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00300-1
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9260
PNG
((2R)-2-hydroxy-2-[(9S)-15-hydroxy-11-oxo-2,5,6,7,8...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCC\C=C/COc2c(O)cccc2C(=O)N1 |r,c:25|
Show InChI InChI=1S/C28H38N2O7S/c1-20(2)18-30(38(34,35)22-15-13-21(36-3)14-16-22)19-26(32)24-11-7-5-4-6-8-17-37-27-23(28(33)29-24)10-9-12-25(27)31/h6,8-10,12-16,20,24,26,31-32H,4-5,7,11,17-19H2,1-3H3,(H,29,33)/b8-6-/t24-,26+/m0/s1
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 2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9278
PNG
((3S,3aR,7aS)-hexahydro-2H-furo[2,3-b]pyran-3-yl N-...)
Show SMILES [H][C@]1(CO[C@]2([H])OCCC[C@]12[H])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/c1-20(2)17-31(40(34,35)23-13-11-22(36-3)12-14-23)18-26(32)25(16-21-8-5-4-6-9-21)30-29(33)39-27-19-38-28-24(27)10-7-15-37-28/h4-6,8-9,11-14,20,24-28,32H,7,10,15-19H2,1-3H3,(H,30,33)/t24-,25+,26-,27-,28+/m1/s1
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 2.20 -49.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00098-5
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9269
PNG
((3S)-thiolan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-metho...)
Show SMILES [H][C@@]1(CCSC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H36N2O6S2/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)34-22-13-14-35-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1
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 2.5 -49.1n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00098-5
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50414466
PNG
(CHEMBL550583)
Show SMILES COc1ccccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)C(C)(C)c2ccccc2)cc1Cl
Show InChI InChI=1S/C28H30ClN3O3/c1-28(2,20-9-5-4-6-10-20)27(34)30-21-13-14-24(23(29)19-21)31-15-17-32(18-16-31)26(33)22-11-7-8-12-25(22)35-3/h4-14,19H,15-18H2,1-3H3,(H,30,34)
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 2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay

Bioorg Med Chem Lett 19: 4022-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.035
BindingDB Entry DOI: 10.7270/Q2B27VBW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50481580
PNG
(CHEMBL601048)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C |r|
Show InChI InChI=1S/C31H41N3O6S/c1-20-9-7-8-12-22(20)16-32-28(36)27-31(2,3)41-19-34(27)17-25(35)24(15-21-10-5-4-6-11-21)33-30(37)40-26-18-39-29-23(26)13-14-38-29/h4-12,23-27,29,35H,13-19H2,1-3H3,(H,32,36)(H,33,37)/t23-,24-,25+,26-,27+,29+/m0/s1
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 2.60n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9268
PNG
((2R)-N-(2H-1,3-benzodioxol-5-yl)-2-hydroxy-2-[(10S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)21-13-14-26-27(16-21)39-19-38-26)18-25(33)23-11-7-5-3-4-6-8-15-37-28-22(29(34)30-23)10-9-12-24(28)32/h9-10,12-14,16,20,23,25,32-33H,3-8,11,15,17-19H2,1-2H3,(H,30,34)/t23-,25+/m0/s1
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 3 -48.6n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50414465
PNG
(CHEMBL550559)
Show SMILES CC(C)(C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2C(F)(F)F)c(Cl)c1)c1ccccc1
Show InChI InChI=1S/C28H27ClF3N3O2/c1-27(2,19-8-4-3-5-9-19)26(37)33-20-12-13-24(23(29)18-20)34-14-16-35(17-15-34)25(36)21-10-6-7-11-22(21)28(30,31)32/h3-13,18H,14-17H2,1-2H3,(H,33,37)
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 3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay

Bioorg Med Chem Lett 19: 4022-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.035
BindingDB Entry DOI: 10.7270/Q2B27VBW
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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9282
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)C1(CC=C)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H41N3O6/c1-4-15-32(24-12-8-9-13-25(24)33-30(32)37)35(18-21(2)3)19-27(36)26(17-22-10-6-5-7-11-22)34-31(38)41-28-20-40-29-23(28)14-16-39-29/h4-13,21,23,26-29,36H,1,14-20H2,2-3H3,(H,33,37)(H,34,38)/t23-,26-,27+,28-,29+,32?/m0/s1
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 4.5 -47.6n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 16: 1869-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.011
BindingDB Entry DOI: 10.7270/Q2D798N0
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9279
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)C1(C)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C30H39N3O6/c1-19(2)16-33(30(3)22-11-7-8-12-23(22)31-28(30)35)17-25(34)24(15-20-9-5-4-6-10-20)32-29(36)39-26-18-38-27-21(26)13-14-37-27/h4-12,19,21,24-27,34H,13-18H2,1-3H3,(H,31,35)(H,32,36)/t21-,24-,25+,26-,27+,30?/m0/s1
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 4.5 -47.6n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 16: 1869-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.011
BindingDB Entry DOI: 10.7270/Q2D798N0
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM9285
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)C1(CC=C)C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C31H37N3O6/c1-3-15-31(23-12-8-9-13-24(23)32-29(31)36)34(16-4-2)19-26(35)25(18-21-10-6-5-7-11-21)33-30(37)40-27-20-39-28-22(27)14-17-38-28/h3-13,22,25-28,35H,1-2,14-20H2,(H,32,36)(H,33,37)/t22-,25-,26+,27-,28+,31?/m0/s1
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 5 -47.4n/an/an/an/an/a6.425



Purdue University



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...

Bioorg Med Chem Lett 16: 1869-73 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.011
BindingDB Entry DOI: 10.7270/Q2D798N0
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50414470
PNG
(CHEMBL551311)
Show SMILES Cc1cccc(c1)C(C)(C)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C28H30ClN3O2/c1-20-8-7-11-22(18-20)28(2,3)27(34)30-23-12-13-25(24(29)19-23)31-14-16-32(17-15-31)26(33)21-9-5-4-6-10-21/h4-13,18-19H,14-17H2,1-3H3,(H,30,34)
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 5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay

Bioorg Med Chem Lett 19: 4022-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.035
BindingDB Entry DOI: 10.7270/Q2B27VBW
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50483339
PNG
(CHEMBL1651158)
Show SMILES [H][C@]12COC[C@@]1([H])[C@H](CCO2)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/c1-20(2)16-31(40(34,35)23-11-9-22(36-3)10-12-23)17-26(32)25(15-21-7-5-4-6-8-21)30-29(33)39-27-13-14-38-28-19-37-18-24(27)28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 5.30n/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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]


(Human immunodeficiency virus type 1)		BDBM13926
PNG
((2R,3aR,6aS)-octahydropentalen-2-yl N-[(2S,3R)-3-h...)
Show SMILES [H][C@]1(C[C@]2([H])CCC[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/C30H42N2O6S/c1-21(2)18-32(39(36,37)27-13-11-23(20-33)12-14-27)19-29(34)28(15-22-7-4-3-5-8-22)31-30(35)38-26-16-24-9-6-10-25(24)17-26/h3-5,7-8,11-14,21,24-26,28-29,33-34H,6,9-10,15-20H2,1-2H3,(H,31,35)/t24-,25+,26+,28-,29+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 5.30 -47.2n/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
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