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Compile Data Set for Download or QSAR

Found 721 hits Enz. Inhib. hit(s) with Target = 'HIV-1 Protease'   
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
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112660
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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0.000200 -72.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112661
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
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0.000500 -70.2n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.000500 -70.2n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112662
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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0.000800 -69.0n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112657
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1
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0.000900 -68.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112660
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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0.00100 -68.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112663
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1
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0.00150 -67.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.00400 -65.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112655
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(OC)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-4-20(2)17-31(40(34,35)23-12-10-22(36-3)11-13-23)18-26(32)25(16-21-8-6-5-7-9-21)30-29(33)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,32H,4,14-19H2,1-3H3,(H,30,33)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112661
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
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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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112659
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)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/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.00500 -64.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112654
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1
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0.00600 -64.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112662
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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0.00600 -64.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112660
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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0.0100 -62.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112658
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H37N3O7S2/c1-3-19(2)15-32(41(35,36)21-9-10-23-27(14-21)40-18-30-23)16-25(33)24(13-20-7-5-4-6-8-20)31-29(34)39-26-17-38-28-22(26)11-12-37-28/h4-10,14,18-19,22,24-26,28,33H,3,11-13,15-17H2,1-2H3,(H,31,34)/t19-,22-,24-,25+,26-,28+/m0/s1
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0.0120 -62.3n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112654
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1
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0.0130 -62.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.0130 -62.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112654
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1
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0.0150 -61.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112654
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1
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0.0160 -61.6n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112658
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H37N3O7S2/c1-3-19(2)15-32(41(35,36)21-9-10-23-27(14-21)40-18-30-23)16-25(33)24(13-20-7-5-4-6-8-20)31-29(34)39-26-17-38-28-22(26)11-12-37-28/h4-10,14,18-19,22,24-26,28,33H,3,11-13,15-17H2,1-2H3,(H,31,34)/t19-,22-,24-,25+,26-,28+/m0/s1
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0.0190 -61.2n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M]


(Human immunodeficiency virus)
BDBM112655
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(OC)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-4-20(2)17-31(40(34,35)23-12-10-22(36-3)11-13-23)18-26(32)25(16-21-8-6-5-7-9-21)30-29(33)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,32H,4,14-19H2,1-3H3,(H,30,33)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.0200 -61.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112655
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(OC)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-4-20(2)17-31(40(34,35)23-12-10-22(36-3)11-13-23)18-26(32)25(16-21-8-6-5-7-9-21)30-29(33)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,32H,4,14-19H2,1-3H3,(H,30,33)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.0210 -60.9n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112659
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)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/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0220 -60.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112656
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(CO)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.0220 -60.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
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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0.0240 -60.6n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112658
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H37N3O7S2/c1-3-19(2)15-32(41(35,36)21-9-10-23-27(14-21)40-18-30-23)16-25(33)24(13-20-7-5-4-6-8-20)31-29(34)39-26-17-38-28-22(26)11-12-37-28/h4-10,14,18-19,22,24-26,28,33H,3,11-13,15-17H2,1-2H3,(H,31,34)/t19-,22-,24-,25+,26-,28+/m0/s1
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0.0250 -60.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
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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0.0250 -60.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112661
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
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0.0260 -60.4n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112657
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1
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0.0290 -60.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112659
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)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/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0340 -59.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112662
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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0.0340 -59.8n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112657
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1
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0.0350 -59.7n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112658
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C29H37N3O7S2/c1-3-19(2)15-32(41(35,36)21-9-10-23-27(14-21)40-18-30-23)16-25(33)24(13-20-7-5-4-6-8-20)31-29(34)39-26-17-38-28-22(26)11-12-37-28/h4-10,14,18-19,22,24-26,28,33H,3,11-13,15-17H2,1-2H3,(H,31,34)/t19-,22-,24-,25+,26-,28+/m0/s1
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0.0410 -59.3n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112663
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1
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0.0520 -58.7n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112659
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)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/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0620 -58.3n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112661
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
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0.0700 -58.0n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112657
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1
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0.0990 -57.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112655
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CC[C@H](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(OC)cc1
Show InChI InChI=1S/C29H40N2O8S/c1-4-20(2)17-31(40(34,35)23-12-10-22(36-3)11-13-23)18-26(32)25(16-21-8-6-5-7-9-21)30-29(33)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,32H,4,14-19H2,1-3H3,(H,30,33)/t20-,24-,25-,26+,27-,28+/m0/s1
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0.103 -57.0n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112662
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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0.104 -57.0n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
BDBM112663
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1
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0.108 -56.9n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M]


(Human immunodeficiency virus)
BDBM112663
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1
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0.126 -56.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M]


(Human immunodeficiency virus)
BDBM112660
PNG
((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...)
Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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0.134 -56.4n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M]


(Human immunodeficiency virus)
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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0.245 -54.9n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM36648
PNG
(3-alkylaminoindazole cyclic urea, (H))
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(N)c5c4)C3=O)cc12 |r|
Show InChI InChI=1S/C35H36N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H3,36,38,40)(H3,37,39,41)/t29-,30-,31+,32+/m1/s1
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<0.0100n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36647
PNG
(3-Aminoindazole, 2)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc([NH-])c5c4)C3=O)cc12 |r|
Show InChI InChI=1S/C35H35N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H5-,36,37,38,39,40,41)/q-1/t29-,30-,31+,32+/m1/s1
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0.0100n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36656
PNG
(Cyclobutylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CCC4)C3=O)cc12 |r|
Show InChI InChI=1S/C32H37N5O3/c33-31-25-16-24(14-15-26(25)34-35-31)20-37-28(18-22-10-5-2-6-11-22)30(39)29(38)27(17-21-8-3-1-4-9-21)36(32(37)40)19-23-12-7-13-23/h1-6,8-11,14-16,23,27-30,38-39H,7,12-13,17-20H2,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
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0.0160n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM161
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
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0.0180n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36649
PNG
(3-alkylaminoindazole cyclic urea, (Me))
Show SMILES CNc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(NC)c5c4)C3=O)cc12 |r|
Show InChI InChI=1S/C37H40N8O3/c1-38-35-27-17-25(13-15-29(27)40-42-35)21-44-31(19-23-9-5-3-6-10-23)33(46)34(47)32(20-24-11-7-4-8-12-24)45(37(44)48)22-26-14-16-30-28(18-26)36(39-2)43-41-30/h3-18,31-34,46-47H,19-22H2,1-2H3,(H2,38,40,42)(H2,39,41,43)/t31-,32-,33+,34+/m1/s1
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0.0180n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36655
PNG
(Cyclopropylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CC4)C3=O)cc12 |r|
Show InChI InChI=1S/C31H35N5O3/c32-30-24-15-23(13-14-25(24)33-34-30)19-36-27(17-21-9-5-2-6-10-21)29(38)28(37)26(16-20-7-3-1-4-8-20)35(31(36)39)18-22-11-12-22/h1-10,13-15,22,26-29,37-38H,11-12,16-19H2,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
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0.0200n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1016/s1074-5521(98)90117-x
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
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