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Compile Data Set for Download or QSAR

Found 92 hits with Last Name = 'morris' and Initial = 'f'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403349
PNG
(CHEMBL407551)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C37H46N4O4/c1-25(2)32-23-38-35(39-32)30(20-27-14-8-5-9-15-27)22-33(42)31(21-28-16-10-6-11-17-28)40-36(43)34(26(3)4)41-37(44)45-24-29-18-12-7-13-19-29/h5-19,23,25-26,30-31,33-34,42H,20-22,24H2,1-4H3,(H,38,39)(H,40,43)(H,41,44)/t30-,31+,33+,34+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403357
PNG
(CHEMBL419286)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C31H42N4O3/c1-20(2)27-19-32-30(34-27)25(16-23-12-8-6-9-13-23)18-28(37)26(17-24-14-10-7-11-15-24)35-31(38)29(21(3)4)33-22(5)36/h6-15,19-21,25-26,28-29,37H,16-18H2,1-5H3,(H,32,34)(H,33,36)(H,35,38)/t25-,26+,28+,29+/m1/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403360
PNG
(CHEMBL1790592)
Show SMILES CC(C)c1cnc([nH]1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O)Cc1ccccc1
Show InChI InChI=1S/C36H44N4O5/c1-24(2)31-22-37-34(38-31)29(19-26-13-7-4-8-14-26)21-32(42)30(20-27-15-9-5-10-16-27)39-35(43)33(25(3)41)40-36(44)45-23-28-17-11-6-12-18-28/h4-18,22,24-25,29-30,32-33,41-42H,19-21,23H2,1-3H3,(H,37,38)(H,39,43)(H,40,44)/t25-,29+,30-,32-,33-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403351
PNG
(CHEMBL79698)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C31H42N4O4/c1-20(2)26-19-32-29(33-26)24(16-22-12-8-6-9-13-22)18-27(36)25(17-23-14-10-7-11-15-23)34-30(37)28(21(3)4)35-31(38)39-5/h6-15,19-21,24-25,27-28,36H,16-18H2,1-5H3,(H,32,33)(H,34,37)(H,35,38)/t24-,25+,27+,28+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403358
PNG
(CHEMBL78531)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C32H44N4O4/c1-6-40-32(39)36-29(22(4)5)31(38)35-26(18-24-15-11-8-12-16-24)28(37)19-25(17-23-13-9-7-10-14-23)30-33-20-27(34-30)21(2)3/h7-16,20-22,25-26,28-29,37H,6,17-19H2,1-5H3,(H,33,34)(H,35,38)(H,36,39)/t25-,26+,28+,29+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403352
PNG
(CHEMBL81517)
Show SMILES CC(C)[C@H](NC=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C30H40N4O3/c1-20(2)26-18-31-29(33-26)24(15-22-11-7-5-8-12-22)17-27(36)25(16-23-13-9-6-10-14-23)34-30(37)28(21(3)4)32-19-35/h5-14,18-21,24-25,27-28,36H,15-17H2,1-4H3,(H,31,33)(H,32,35)(H,34,37)/t24-,25+,27+,28+/m1/s1
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4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403348
PNG
(CHEMBL421709)
Show SMILES CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C33H46N4O4/c1-21(2)28-20-34-31(35-28)26(17-24-13-9-7-10-14-24)19-29(38)27(18-25-15-11-8-12-16-25)36-32(39)30(22(3)4)37-33(40)41-23(5)6/h7-16,20-23,26-27,29-30,38H,17-19H2,1-6H3,(H,34,35)(H,36,39)(H,37,40)/t26-,27+,29+,30+/m1/s1
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7.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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20n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 19.5+/-12.0


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403345
PNG
(CHEMBL83739)
Show SMILES CCC(CC)C(=O)c1cnc([nH]1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C32H43N3O4/c1-6-24(7-2)29(37)27-21-33-30(34-27)25(18-22-14-10-8-11-15-22)20-28(36)26(19-23-16-12-9-13-17-23)35-31(38)39-32(3,4)5/h8-17,21,24-26,28,36H,6-7,18-20H2,1-5H3,(H,33,34)(H,35,38)/t25-,26+,28+/m1/s1
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46n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403350
PNG
(CHEMBL81190)
Show SMILES CCC(C)C(=O)c1cnc([nH]1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C31H41N3O4/c1-6-21(2)28(36)26-20-32-29(33-26)24(17-22-13-9-7-10-14-22)19-27(35)25(18-23-15-11-8-12-16-23)34-30(37)38-31(3,4)5/h7-16,20-21,24-25,27,35H,6,17-19H2,1-5H3,(H,32,33)(H,34,37)/t21?,24-,25+,27+/m1/s1
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53n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037126
PNG
(CHEMBL80098 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-5-phe...)
Show SMILES CCC(=O)c1cnc([nH]1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C29H37N3O4/c1-5-25(33)24-19-30-27(31-24)22(16-20-12-8-6-9-13-20)18-26(34)23(17-21-14-10-7-11-15-21)32-28(35)36-29(2,3)4/h6-15,19,22-23,26,34H,5,16-18H2,1-4H3,(H,30,31)(H,32,35)/t22-,23+,26+/m1/s1
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92n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50366924
PNG
(CHEMBL609539)
Show SMILES O[C@@H]1[C@@H](COc2ccccc2F)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H22FN5O5/c21-12-3-1-2-4-13(12)30-8-14-16(27)17(28)20(31-14)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,14,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,14-,16-,17-,20?/m1/s1
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117n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 117+/-46


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403353
PNG
(CHEMBL309773)
Show SMILES CC(C)[C@@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C31H42N4O3/c1-20(2)27-19-32-30(34-27)25(16-23-12-8-6-9-13-23)18-28(37)26(17-24-14-10-7-11-15-24)35-31(38)29(21(3)4)33-22(5)36/h6-15,19-21,25-26,28-29,37H,16-18H2,1-5H3,(H,32,34)(H,33,36)(H,35,38)/t25-,26+,28+,29-/m1/s1
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403362
PNG
(CHEMBL312709)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(=O)C1CCCC1
Show InChI InChI=1S/C32H41N3O4/c1-32(2,3)39-31(38)35-26(19-23-14-8-5-9-15-23)28(36)20-25(18-22-12-6-4-7-13-22)30-33-21-27(34-30)29(37)24-16-10-11-17-24/h4-9,12-15,21,24-26,28,36H,10-11,16-20H2,1-3H3,(H,33,34)(H,35,38)/t25-,26+,28+/m1/s1
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50452006
PNG
(CHEMBL610371)
Show SMILES O[C@@H]1[C@@H](CSc2nccs2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C17H20N6O4S2/c24-12-10(6-29-17-18-2-4-28-17)27-16(13(12)25)23-8-21-11-14(19-7-20-15(11)23)22-9-1-3-26-5-9/h2,4,7-10,12-13,16,24-25H,1,3,5-6H2,(H,19,20,22)/t9?,10-,12-,13-,16?/m1/s1
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158n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 158+/-21


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451992
PNG
(CHEMBL609537)
Show SMILES O[C@@H]1[C@@H](COCc2ccccc2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C21H25N5O5/c27-17-15(10-30-8-13-4-2-1-3-5-13)31-21(18(17)28)26-12-24-16-19(22-11-23-20(16)26)25-14-6-7-29-9-14/h1-5,11-12,14-15,17-18,21,27-28H,6-10H2,(H,22,23,25)/t14?,15-,17-,18-,21?/m1/s1
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165n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451996
PNG
(CHEMBL608020)
Show SMILES O[C@@H]1[C@@H](CSc2nccs2)OC([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C18H22N6O3S2/c25-13-11(7-29-18-19-5-6-28-18)27-17(14(13)26)24-9-22-12-15(20-8-21-16(12)24)23-10-3-1-2-4-10/h5-6,8-11,13-14,17,25-26H,1-4,7H2,(H,20,21,23)/t11-,13-,14-,17?/m1/s1
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166n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 166+/-75


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451986
PNG
(CHEMBL608343)
Show SMILES Cc1cc(COC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(NC4CCOC4)ncnc23)no1 |r|
Show InChI InChI=1S/C19H24N6O6/c1-10-4-12(24-31-10)6-29-7-13-15(26)16(27)19(30-13)25-9-22-14-17(20-8-21-18(14)25)23-11-2-3-28-5-11/h4,8-9,11,13,15-16,19,26-27H,2-3,5-7H2,1H3,(H,20,21,23)/t11?,13-,15-,16-,19?/m1/s1
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192n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451998
PNG
(CHEMBL611856)
Show SMILES O[C@@H]1[C@@H](CSc2ccccc2F)OC([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C21H24FN5O3S/c22-13-7-3-4-8-15(13)31-9-14-17(28)18(29)21(30-14)27-11-25-16-19(23-10-24-20(16)27)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,28-29H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1
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287n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 287+/-125


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403356
PNG
(CHEMBL430437)
Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(C)C
Show InChI InChI=1S/C34H48N4O4/c1-22(2)28-21-35-31(36-28)26(18-24-14-10-8-11-15-24)20-29(39)27(19-25-16-12-9-13-17-25)37-32(40)30(23(3)4)38-33(41)42-34(5,6)7/h8-17,21-23,26-27,29-30,39H,18-20H2,1-7H3,(H,35,36)(H,37,40)(H,38,41)/t26-,27+,29+,30+/m1/s1
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451989
PNG
(CHEMBL608642)
Show SMILES O[C@@H]1[C@@H](CSc2ccccc2Cl)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H22ClN5O4S/c21-12-3-1-2-4-14(12)31-8-13-16(27)17(28)20(30-13)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,13,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,13-,16-,17-,20?/m1/s1
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338n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 338+/-98


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451983
PNG
(CHEMBL610953)
Show SMILES O[C@@H]1[C@@H](COc2ccc(F)cc2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H22FN5O5/c21-11-1-3-13(4-2-11)30-8-14-16(27)17(28)20(31-14)26-10-24-15-18(22-9-23-19(15)26)25-12-5-6-29-7-12/h1-4,9-10,12,14,16-17,20,27-28H,5-8H2,(H,22,23,25)/t12?,14-,16-,17-,20?/m1/s1
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343n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 343+/-137


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50452003
PNG
(CHEMBL609532)
Show SMILES COc1ccc2sc(SC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(NC5CCCC5)ncnc34)nc2c1 |r|
Show InChI InChI=1S/C23H26N6O4S2/c1-32-13-6-7-16-14(8-13)28-23(35-16)34-9-15-18(30)19(31)22(33-15)29-11-26-17-20(24-10-25-21(17)29)27-12-4-2-3-5-12/h6-8,10-12,15,18-19,22,30-31H,2-5,9H2,1H3,(H,24,25,27)/t15-,18-,19-,22?/m1/s1
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354n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 354+/-113


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451994
PNG
(CHEMBL608940)
Show SMILES O[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C21H22N6O4S2/c28-16-13(8-32-21-26-12-3-1-2-4-14(12)33-21)31-20(17(16)29)27-10-24-15-18(22-9-23-19(15)27)25-11-5-6-30-7-11/h1-4,9-11,13,16-17,20,28-29H,5-8H2,(H,22,23,25)/t11?,13-,16-,17-,20?/m1/s1
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400n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 400+/-38


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403347
PNG
(CHEMBL2115564)
Show SMILES CCCc1cnc(s1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C29H38N2O3S/c1-5-12-24-20-30-27(35-24)23(17-21-13-8-6-9-14-21)19-26(32)25(18-22-15-10-7-11-16-22)31-28(33)34-29(2,3)4/h6-11,13-16,20,23,25-26,32H,5,12,17-19H2,1-4H3,(H,31,33)/t23-,25+,26+/m1/s1
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410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50452005
PNG
(CHEMBL612173)
Show SMILES O[C@@H]1[C@@H](COc2ccccc2Cl)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H22ClN5O5/c21-12-3-1-2-4-13(12)30-8-14-16(27)17(28)20(31-14)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,14,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,14-,16-,17-,20?/m1/s1
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473n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 473+/-329


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451982
PNG
(CHEMBL2092779)
Show SMILES O[C@@H]1[C@@H](CSc2ccc(F)cc2F)O[C@H]([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H21F2N5O4S/c21-10-1-2-14(12(22)5-10)32-7-13-16(28)17(29)20(31-13)27-9-25-15-18(23-8-24-19(15)27)26-11-3-4-30-6-11/h1-2,5,8-9,11,13,16-17,20,28-29H,3-4,6-7H2,(H,23,24,26)/t11?,13-,16-,17-,20-/m1/s1
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494n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Agonistic activity against adenosine A1 receptor in guinea pig isolated hearts


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451985
PNG
(CHEMBL612179)
Show SMILES Cc1ccccc1OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C21H25N5O5/c1-12-4-2-3-5-14(12)30-9-15-17(27)18(28)21(31-15)26-11-24-16-19(22-10-23-20(16)26)25-13-6-7-29-8-13/h2-5,10-11,13,15,17-18,21,27-28H,6-9H2,1H3,(H,22,23,25)/t13?,15-,17-,18-,21?/m1/s1
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503n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 503+/-262


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50267574
PNG
(CHEMBL489638 | N6-Tetrahydrofuranyl-9H-[5-deoxy-5-...)
Show SMILES O[C@@H]1[C@@H](CSc2ccccc2F)O[C@H]([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H22FN5O4S/c21-12-3-1-2-4-14(12)31-8-13-16(27)17(28)20(30-13)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,13,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,13-,16-,17-,20-/m1/s1
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506n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 506+/-111


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50138530
PNG
((2R,3R,5R)-2-Hydroxymethyl-5-{6-[(R)-(tetrahydro-f...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCOC3)ncnc12
Show InChI InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14?/m1/s1
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543n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Agonistic activity against adenosine A1 receptor in guinea pig isolated hearts


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451981
PNG
(CHEMBL608611)
Show SMILES O[C@@H]1[C@@H](COc2cccc(F)c2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H22FN5O5/c21-11-2-1-3-13(6-11)30-8-14-16(27)17(28)20(31-14)26-10-24-15-18(22-9-23-19(15)26)25-12-4-5-29-7-12/h1-3,6,9-10,12,14,16-17,20,27-28H,4-5,7-8H2,(H,22,23,25)/t12?,14-,16-,17-,20?/m1/s1
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604n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 604+/-241


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451990
PNG
(CHEMBL609538)
Show SMILES O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H21Cl2N5O4S/c21-11-2-1-3-12(22)17(11)32-7-13-15(28)16(29)20(31-13)27-9-25-14-18(23-8-24-19(14)27)26-10-4-5-30-6-10/h1-3,8-10,13,15-16,20,28-29H,4-7H2,(H,23,24,26)/t10?,13-,15-,16-,20?/m1/s1
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614n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 614+/-78


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403347
PNG
(CHEMBL2115564)
Show SMILES CCCc1cnc(s1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C29H38N2O3S/c1-5-12-24-20-30-27(35-24)23(17-21-13-8-6-9-14-21)19-26(32)25(18-22-15-10-7-11-16-22)31-28(33)34-29(2,3)4/h6-11,13-16,20,23,25-26,32H,5,12,17-19H2,1-4H3,(H,31,33)/t23-,25+,26+/m1/s1
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700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403355
PNG
(CHEMBL315930)
Show SMILES CCC(O)c1cnc(s1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C29H38N2O4S/c1-5-24(32)26-19-30-27(36-26)22(16-20-12-8-6-9-13-20)18-25(33)23(17-21-14-10-7-11-15-21)31-28(34)35-29(2,3)4/h6-15,19,22-25,32-33H,5,16-18H2,1-4H3,(H,31,34)/t22-,23+,24?,25+/m1/s1
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720n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50452001
PNG
(CHEMBL608941)
Show SMILES O[C@@H]1[C@@H](CSc2ccccn2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C19H22N6O4S/c26-15-12(8-30-13-3-1-2-5-20-13)29-19(16(15)27)25-10-23-14-17(21-9-22-18(14)25)24-11-4-6-28-7-11/h1-3,5,9-12,15-16,19,26-27H,4,6-8H2,(H,21,22,24)/t11?,12-,15-,16-,19?/m1/s1
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894n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 894+/-659


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451999
PNG
(CHEMBL608018)
Show SMILES O[C@@H]1[C@@H](CSc2ncccn2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C18H21N7O4S/c26-13-11(7-30-18-19-3-1-4-20-18)29-17(14(13)27)25-9-23-12-15(21-8-22-16(12)25)24-10-2-5-28-6-10/h1,3-4,8-11,13-14,17,26-27H,2,5-7H2,(H,21,22,24)/t10?,11-,13-,14-,17?/m1/s1
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913n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 913+/-517


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM152418
PNG
((1E,1’E)-O,O’-(Ethane-1,2-diyl)bis[2,4,5...)
Show SMILES Oc1cc(O)c(\C=N\OCCO\N=C\c2cc(O)c(O)cc2O)cc1O
Show InChI InChI=1S/C16H16N2O8/c19-11-5-15(23)13(21)3-9(11)7-17-25-1-2-26-18-8-10-4-14(22)16(24)6-12(10)20/h3-8,19-24H,1-2H2/b17-7+,18-8+
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1.00E+3n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 ÁM), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50452002
PNG
(CHEMBL609235)
Show SMILES Cc1ccccc1SC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C21H25N5O4S/c1-12-4-2-3-5-15(12)31-9-14-17(27)18(28)21(30-14)26-11-24-16-19(22-10-23-20(16)26)25-13-6-7-29-8-13/h2-5,10-11,13-14,17-18,21,27-28H,6-9H2,1H3,(H,22,23,25)/t13?,14-,17-,18-,21?/m1/s1
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1.14E+3n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 1143+/-426


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50452004
PNG
(CHEMBL609233)
Show SMILES Cn1ccnc1SC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C19H25N7O3S/c1-25-7-6-20-19(25)30-8-12-14(27)15(28)18(29-12)26-10-23-13-16(21-9-22-17(13)26)24-11-4-2-3-5-11/h6-7,9-12,14-15,18,27-28H,2-5,8H2,1H3,(H,21,22,24)/t12-,14-,15-,18?/m1/s1
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1.34E+3n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451991
PNG
(CHEMBL608938)
Show SMILES O[C@@H]1[C@@H](CSc2cccc(F)c2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C20H22FN5O4S/c21-11-2-1-3-13(6-11)31-8-14-16(27)17(28)20(30-14)26-10-24-15-18(22-9-23-19(15)26)25-12-4-5-29-7-12/h1-3,6,9-10,12,14,16-17,20,27-28H,4-5,7-8H2,(H,22,23,25)/t12?,14-,16-,17-,20?/m1/s1
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1.57E+3n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 1571+/-245


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451984
PNG
(CHEMBL609820)
Show SMILES COc1ccc2nc(SC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(NC5CCCC5)ncnc34)sc2c1 |r|
Show InChI InChI=1S/C23H26N6O4S2/c1-32-13-6-7-14-16(8-13)35-23(28-14)34-9-15-18(30)19(31)22(33-15)29-11-26-17-20(24-10-25-21(17)29)27-12-4-2-3-5-12/h6-8,10-12,15,18-19,22,30-31H,2-5,9H2,1H3,(H,24,25,27)/t15-,18-,19-,22?/m1/s1
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1.67E+3n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 1666+/-556


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451987
PNG
(CHEMBL607733)
Show SMILES O[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C22H24N6O3S2/c29-17-14(9-32-22-27-13-7-3-4-8-15(13)33-22)31-21(18(17)30)28-11-25-16-19(23-10-24-20(16)28)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,29-30H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1
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1.77E+3n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 1773+/-209


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403342
PNG
(CHEMBL79719)
Show SMILES COC(=O)c1cnc([nH]1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O5/c1-28(2,3)36-27(34)31-22(16-20-13-9-6-10-14-20)24(32)17-21(15-19-11-7-5-8-12-19)25-29-18-23(30-25)26(33)35-4/h5-14,18,21-22,24,32H,15-17H2,1-4H3,(H,29,30)(H,31,34)/t21-,22+,24+/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50451980
PNG
(CHEMBL609817)
Show SMILES O[C@@H]1[C@@H](CSc2nc3ccc(Cl)cc3o2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C21H21ClN6O5S/c22-10-1-2-12-13(5-10)33-21(27-12)34-7-14-16(29)17(30)20(32-14)28-9-25-15-18(23-8-24-19(15)28)26-11-3-4-31-6-11/h1-2,5,8-9,11,14,16-17,20,29-30H,3-4,6-7H2,(H,23,24,26)/t11?,14-,16-,17-,20?/m1/s1
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1.95E+3n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 1945+/-1316


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403344
PNG
(CHEMBL83384)
Show SMILES CCc1cnc(s1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C28H36N2O3S/c1-5-23-19-29-26(34-23)22(16-20-12-8-6-9-13-20)18-25(31)24(17-21-14-10-7-11-15-21)30-27(32)33-28(2,3)4/h6-15,19,22,24-25,31H,5,16-18H2,1-4H3,(H,30,32)/t22-,24+,25+/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM152420
PNG
((E)-2,4,5-Trihydroxybenzaldehyde oxime (7))
Show SMILES O\N=C\c1cc(O)c(O)cc1O
Show InChI InChI=1S/C7H7NO4/c9-5-2-7(11)6(10)1-4(5)3-8-12/h1-3,9-12H/b8-3+
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2.60E+3n/an/an/an/an/an/a8.0n/a



The Johns Hopkins University School of Medicine



Assay Description
DXP synthase reaction mixtures containing HEPES (100 mM, pH 8.0), MgCl2 (2 mM), NaCl (5 mM), ThDP (1 mM), BSA (1 mg/mL), pyruvate (12.5-250 ÁM), D-GA...


Chembiochem 16: 1771-81 (2015)


Article DOI: 10.1002/cbic.201500119
BindingDB Entry DOI: 10.7270/Q29Z93MS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403359
PNG
(CHEMBL312136)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nccs1
Show InChI InChI=1S/C26H32N2O3S/c1-26(2,3)31-25(30)28-22(17-20-12-8-5-9-13-20)23(29)18-21(24-27-14-15-32-24)16-19-10-6-4-7-11-19/h4-15,21-23,29H,16-18H2,1-3H3,(H,28,30)/t21-,22+,23+/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(GUINEA PIG)
BDBM50138533
PNG
(CHEMBL150950 | Methyl-carbamic acid (2R,3R,5R)-3,4...)
Show SMILES CNC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
Show InChI InChI=1S/C16H22N6O6/c1-17-16(25)27-5-9-11(23)12(24)15(28-9)22-7-20-10-13(18-6-19-14(10)22)21-8-2-3-26-4-8/h6-9,11-12,15,23-24H,2-5H2,1H3,(H,17,25)(H,18,19,21)/t8?,9-,11-,12-,15?/m1/s1
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3.61E+3n/an/an/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Agonistic activity against adenosine A1 receptor in guinea pig isolated hearts


Bioorg Med Chem Lett 14: 3793-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.096
BindingDB Entry DOI: 10.7270/Q20Z73TX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403343
PNG
(CHEMBL309195)
Show SMILES CNC(=O)c1cnc([nH]1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C28H36N4O4/c1-28(2,3)36-27(35)32-22(16-20-13-9-6-10-14-20)24(33)17-21(15-19-11-7-5-8-12-19)25-30-18-23(31-25)26(34)29-4/h5-14,18,21-22,24,33H,15-17H2,1-4H3,(H,29,34)(H,30,31)(H,32,35)/t21-,22+,24+/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50403346
PNG
(CHEMBL81775)
Show SMILES CCC(=O)c1cnc(s1)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C29H36N2O4S/c1-5-24(32)26-19-30-27(36-26)22(16-20-12-8-6-9-13-20)18-25(33)23(17-21-14-10-7-11-15-21)31-28(34)35-29(2,3)4/h6-15,19,22-23,25,33H,5,16-18H2,1-4H3,(H,31,34)/t22-,23+,25+/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 4: 2441-2446 (1994)


Article DOI: 10.1016/S0960-894X(01)80406-6
BindingDB Entry DOI: 10.7270/Q2X63P48
More data for this
Ligand-Target Pair
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