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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'hsu' and Initial = 'gc'   
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 [489-587]


(Human immunodeficiency virus type 1)
BDBM50403197
PNG
(CHEMBL2115378)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H58N6O4/c1-6-26(2)36(39(50)41-23-35-42-32-18-12-13-19-33(32)43-35)44-37(48)30(20-27-14-8-7-9-15-27)21-31(47)25-46-24-29-17-11-10-16-28(29)22-34(46)38(49)45-40(3,4)5/h7-9,12-15,18-19,26,28-31,34,36,47H,6,10-11,16-17,20-25H2,1-5H3,(H,41,50)(H,42,43)(H,44,48)(H,45,49)/t26-,28-,29+,30+,31-,34-,36-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50403198
PNG
(CHEMBL2114445)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H58N6O4/c1-6-26(2)36(39(50)41-23-35-42-32-18-12-13-19-33(32)43-35)44-37(48)30(20-27-14-8-7-9-15-27)21-31(47)25-46-24-29-17-11-10-16-28(29)22-34(46)38(49)45-40(3,4)5/h7-9,12-15,18-19,26,28-31,34,36,47H,6,10-11,16-17,20-25H2,1-5H3,(H,41,50)(H,42,43)(H,44,48)(H,45,49)/t26-,28-,29+,30+,31+,34-,36-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
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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Article
n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282098
PNG
(1-((R)-4-{(1S,2S)-1-[(1H-Benzoimidazol-2-ylmethyl)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1CCCCC1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C36H52N6O4/c1-6-24(2)32(35(46)37-22-31-38-28-16-10-11-17-29(28)39-31)40-33(44)26(20-25-14-8-7-9-15-25)21-27(43)23-42-19-13-12-18-30(42)34(45)41-36(3,4)5/h7-11,14-17,24,26-27,30,32,43H,6,12-13,18-23H2,1-5H3,(H,37,46)(H,38,39)(H,40,44)(H,41,45)/t24-,26+,27?,30?,32-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282097
PNG
((3S,4aS,8aS)-2-((R)-4-{(1S,2S)-1-[(1H-Benzoimidazo...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C37H60N6O4/c1-8-24(4)33(36(47)38-20-32-39-29-15-11-12-16-30(29)40-32)41-34(45)27(17-23(2)3)18-28(44)22-43-21-26-14-10-9-13-25(26)19-31(43)35(46)42-37(5,6)7/h11-12,15-16,23-28,31,33,44H,8-10,13-14,17-22H2,1-7H3,(H,38,47)(H,39,40)(H,41,45)(H,42,46)/t24-,25-,26+,27+,28?,31-,33-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282095
PNG
(CHEMBL291155 | Quinoline-2-carboxylic acid {(1S,2S...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C42H57N5O4/c1-42(2,3)46-41(51)38-25-30-16-7-8-17-31(30)26-47(38)27-33(48)24-32(23-28-13-5-4-6-14-28)39(49)44-35-19-11-12-20-36(35)45-40(50)37-22-21-29-15-9-10-18-34(29)43-37/h4-6,9-10,13-15,18,21-22,30-33,35-36,38,48H,7-8,11-12,16-17,19-20,23-27H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t30-,31+,32+,33?,35-,36-,38-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282092
PNG
(CHEMBL412878 | Isoquinoline-3-carboxylic acid {(1S...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2cn1
Show InChI InChI=1S/C42H57N5O4/c1-42(2,3)46-41(51)38-24-30-16-8-10-18-32(30)26-47(38)27-34(48)22-33(21-28-13-5-4-6-14-28)39(49)44-35-19-11-12-20-36(35)45-40(50)37-23-29-15-7-9-17-31(29)25-43-37/h4-7,9,13-15,17,23,25,30,32-36,38,48H,8,10-12,16,18-22,24,26-27H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t30-,32+,33+,34?,35-,36-,38-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282103
PNG
((3S,4aS,8aS)-2-((R)-4-{(1S,2S)-1-[(1H-Benzoimidazo...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)(CO)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C41H60N6O5/c1-6-27(2)36(39(51)42-23-35-43-32-18-12-13-19-33(32)44-35)45-37(49)31(20-28-14-8-7-9-15-28)22-41(52,26-48)25-47-24-30-17-11-10-16-29(30)21-34(47)38(50)46-40(3,4)5/h7-9,12-15,18-19,27,29-31,34,36,48,52H,6,10-11,16-17,20-26H2,1-5H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t27-,29-,30+,31+,34-,36-,41?/m0/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282091
PNG
(1-((R)-4-{(1S,2S)-1-[(1H-Benzoimidazol-2-ylmethyl)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1CCC[C@@H]1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C35H50N6O4/c1-6-23(2)31(34(45)36-21-30-37-27-15-10-11-16-28(27)38-30)39-32(43)25(19-24-13-8-7-9-14-24)20-26(42)22-41-18-12-17-29(41)33(44)40-35(3,4)5/h7-11,13-16,23,25-26,29,31,42H,6,12,17-22H2,1-5H3,(H,36,45)(H,37,38)(H,39,43)(H,40,44)/t23-,25+,26?,29+,31-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282099
PNG
((4S,8aS)-2-((S)-4-{1-[(S,S)-(R)-2-(1H-Benzoimidazo...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C41H60N6O4/c1-6-27(2)37(40(51)42-21-20-36-43-33-18-12-13-19-34(33)44-36)45-38(49)31(22-28-14-8-7-9-15-28)23-32(48)26-47-25-30-17-11-10-16-29(30)24-35(47)39(50)46-41(3,4)5/h7-9,12-15,18-19,27,29-32,35,37,48H,6,10-11,16-17,20-26H2,1-5H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t27-,29-,30+,31+,32?,35-,37-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282100
PNG
((R)-2-Benzyl-5-[(tert-butylcarbamoyl-methyl)-cyclo...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)(CO)CN(CC1CCCCC1)CC(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C40H60N6O5/c1-6-28(2)36(38(50)41-23-34-42-32-19-13-14-20-33(32)43-34)44-37(49)31(21-29-15-9-7-10-16-29)22-40(51,27-47)26-46(24-30-17-11-8-12-18-30)25-35(48)45-39(3,4)5/h7,9-10,13-16,19-20,28,30-31,36,47,51H,6,8,11-12,17-18,21-27H2,1-5H3,(H,41,50)(H,42,43)(H,44,49)(H,45,48)/t28-,31+,36-,40?/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282101
PNG
((3S,4aS,8aS)-2-((R)-2-Hydroxy-4-{(1S,2S)-2-methyl-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C38H57N5O4/c1-6-26(2)34(37(47)40-23-31-18-12-13-19-39-31)41-35(45)30(20-27-14-8-7-9-15-27)21-32(44)25-43-24-29-17-11-10-16-28(29)22-33(43)36(46)42-38(3,4)5/h7-9,12-15,18-19,26,28-30,32-34,44H,6,10-11,16-17,20-25H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t26-,28-,29+,30+,32?,33-,34-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282102
PNG
(1-((R)-2-Hydroxy-4-{(1S,2S)-2-methyl-1-[(pyridin-2...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1CCCCC1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C34H51N5O4/c1-6-24(2)30(33(43)36-22-27-16-10-12-18-35-27)37-31(41)26(20-25-14-8-7-9-15-25)21-28(40)23-39-19-13-11-17-29(39)32(42)38-34(3,4)5/h7-10,12,14-16,18,24,26,28-30,40H,6,11,13,17,19-23H2,1-5H3,(H,36,43)(H,37,41)(H,38,42)/t24-,26+,28?,29?,30-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282093
PNG
((2S,3S)-2-[(R)-2-Benzyl-5-((3S,4aS,8aS)-3-tert-but...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C33H53N3O5/c1-7-22(2)29(32(40)41-6)34-30(38)26(17-23-13-9-8-10-14-23)18-27(37)21-36-20-25-16-12-11-15-24(25)19-28(36)31(39)35-33(3,4)5/h8-10,13-14,22,24-29,37H,7,11-12,15-21H2,1-6H3,(H,34,38)(H,35,39)/t22-,24-,25+,26+,27?,28-,29-/m0/s1
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n/an/a 870n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282094
PNG
(CHEMBL41955 | Quinoline-2-carboxylic acid ((1S,2S)...)
Show SMILES CN(CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1)[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C
Show InChI InChI=1S/C42H59N5O4/c1-42(2,3)46-41(51)38(26-30-17-9-6-10-18-30)47(4)28-33(48)27-32(25-29-15-7-5-8-16-29)39(49)44-35-21-13-14-22-36(35)45-40(50)37-24-23-31-19-11-12-20-34(31)43-37/h5,7-8,11-12,15-16,19-20,23-24,30,32-33,35-36,38,48H,6,9-10,13-14,17-18,21-22,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)/t32-,33?,35+,36+,38+/m1/s1
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Article
n/an/a>1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282104
PNG
((2R,5S)-2-{[1-((R)-4-{(1S,2S)-1-[(1H-Benzoimidazol...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)CN1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C41H60N6O6/c1-8-26(3)35(39(51)42-24-34-43-31-18-13-14-19-32(31)44-34)45-37(49)29(22-28-16-11-10-12-17-28)23-30(48)25-47-21-15-20-33(47)38(50)46-36(27(4)9-2)40(52)53-41(5,6)7/h10-14,16-19,26-27,29-30,33,35-36,48H,8-9,15,20-25H2,1-7H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t26-,27-,29+,30?,33+,35-,36-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a>1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibitory activity against HIV-1 Protease


Bioorg Med Chem Lett 3: 1595-1600 (1993)


Article DOI: 10.1016/S0960-894X(00)80024-4
BindingDB Entry DOI: 10.7270/Q2154GZH
More data for this
Ligand-Target Pair