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Compile Data Set for Download or QSAR

Found 4597 hits with Last Name = 'ye' 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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM472
PNG
(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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0.0300 -62.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50409174
PNG
(CHEMBL169119)
Show SMILES COC1=C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)OC(CCc2ccc(O)cc2)(C1)C(C)C
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-23(32-7)25(26(31)33-28)34-24-14-18(3)22(30)15-21(24)27(4,5)6/h8-11,14-15,17,29-30H,12-13,16H2,1-7H3
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0.0300n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM472
PNG
(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50474415
PNG
(CHEMBL2112882)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)O[C@@]2(O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C34H39N5O5/c1-19(2)13-27-31(41)36-28(14-20-9-6-5-7-10-20)34(43)39(27)32(42)33(3,44-34)37-30(40)22-15-24-23-11-8-12-25-29(23)21(17-35-25)16-26(24)38(4)18-22/h5-12,15,17,19,22,26-28,35,43H,13-14,16,18H2,1-4H3,(H,36,41)(H,37,40)/t22-,26-,27+,28+,33-,34+/m1/s1
Reactome pathway

UniProtKB/SwissProt
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antibodypedia
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PubMed
0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand


J Med Chem 46: 5117-20 (2003)


BindingDB Entry DOI: 10.7270/Q2Q242ZQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined


Bioorg Med Chem Lett 9: 1481-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00237-1
BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM465
PNG
((6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfa...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3/t24?,27-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2204
PNG
((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50078088
PNG
((S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-pheny...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3/t25?,28-/m0/s1
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0.0900n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined


Bioorg Med Chem Lett 9: 1481-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00237-1
BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2208
PNG
((6S)-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylph...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2206
PNG
((6S)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4...)
Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50078087
PNG
((S)-6-[2-(4-Amino-phenyl)-ethyl]-3-(2-tert-butyl-4...)
Show SMILES CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3/t25?,28-/m0/s1
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0.110n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease at pH 6.2 was determined


Bioorg Med Chem Lett 9: 1481-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00237-1
BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2533
PNG
(3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,25,29-30H,11-12,15-16H2,1-6H3
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0.170 -58.0n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM469
PNG
(CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM469
PNG
(CHEMBL2110206 | Dihydropyran-2-one deriv. 74 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-29(37)31(32(38)41-34)42-30-18-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31,36H,16-17,20H2,1-6H3/t31?,34-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM402
PNG
(CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3
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0.210n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM402
PNG
(CHEMBL354027 | Dihydropyran-2-one deriv. 7 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(15-14-23-10-12-25(37)13-11-23)19-29(38)31(32(39)42-34)43-30-16-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-9-7-8-24(17-26)20-35/h7-13,16-18,21,31,36-37H,14-15,19H2,1-6H3
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0.210 -57.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM470
PNG
(CHEMBL2110205 | Dihydropyran-2-one deriv. 75 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3/t29?,32-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM470
PNG
(CHEMBL2110205 | Dihydropyran-2-one deriv. 75 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3/t29?,32-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM467
PNG
((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM467
PNG
((S)-N-(5-tert-Butyl-4-{4-hydroxy-6-[2-(4-hydroxyph...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,29,38-39H,13-14,17H2,1-6H3/t29?,32-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 7 human receptors


J Med Chem 46: 5117-20 (2003)


BindingDB Entry DOI: 10.7270/Q2Q242ZQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM403
PNG
(CHEMBL169391 | Dihydropyran-2-one deriv. 8 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,31,36-37H,15-16,19H2,1-6H3
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0.410 -55.7 2.20n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM403
PNG
(CHEMBL169391 | Dihydropyran-2-one deriv. 8 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O6S2/c1-21(2)34(16-15-23-7-11-25(37)12-8-23)19-29(38)31(32(39)42-34)43-30-17-22(3)28(18-27(30)33(4,5)6)36-44(40,41)26-13-9-24(20-35)10-14-26/h7-14,17-18,21,31,36-37H,15-16,19H2,1-6H3
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0.410n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM2536
PNG
(6-Alkyl-6-phenethyldihydropyrone 13y | 6-[2-(4-ami...)
Show SMILES CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
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0.430n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM398
PNG
(CHEMBL287361 | Dihydropyran-2-one deriv. 3 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccccc3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H39NO6S2/c1-21(2)33(17-16-23-12-14-24(35)15-13-23)20-28(36)30(31(37)40-33)41-29-18-22(3)27(19-26(29)32(4,5)6)34-42(38,39)25-10-8-7-9-11-25/h7-15,18-19,21,30,34-35H,16-17,20H2,1-6H3
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0.530 -55.1 1.80n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM398
PNG
(CHEMBL287361 | Dihydropyran-2-one deriv. 3 | N-[5-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccccc3)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H39NO6S2/c1-21(2)33(17-16-23-12-14-24(35)15-13-23)20-28(36)30(31(37)40-33)41-29-18-22(3)27(19-26(29)32(4,5)6)34-42(38,39)25-10-8-7-9-11-25/h7-15,18-19,21,30,34-35H,16-17,20H2,1-6H3
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0.530n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50199896
PNG
(3-((2R,3R,7S,9-alpha-S)-2,3-dimethyl-7-phenyl-octa...)
Show SMILES C[C@H]1CN2C[C@@H](CC[C@H]2C[C@@]1(C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C23H29NO/c1-17-15-24-16-19(18-7-4-3-5-8-18)11-12-21(24)14-23(17,2)20-9-6-10-22(25)13-20/h3-10,13,17,19,21,25H,11-12,14-16H2,1-2H3/t17-,19+,21-,23+/m0/s1
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0.620n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells


J Med Chem 49: 7278-89 (2006)


Article DOI: 10.1021/jm060486f
BindingDB Entry DOI: 10.7270/Q27P906S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand


J Med Chem 46: 5117-20 (2003)


BindingDB Entry DOI: 10.7270/Q2Q242ZQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM396
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3
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0.670 -54.5 2.70n/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM396
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3
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0.670n/an/an/an/an/an/a6.2n/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined


Bioorg Med Chem Lett 9: 1481-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00237-1
BindingDB Entry DOI: 10.7270/Q2668CC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM396
PNG
(3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,24,29H,11-12,15,28H2,1-6H3
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0.670n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM464
PNG
(5-tert-butyl-4-{[(6R)-4-hydroxy-2-oxo-6-(2-phenyle...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3
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0.700n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM464
PNG
(5-tert-butyl-4-{[(6R)-4-hydroxy-2-oxo-6-(2-phenyle...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H37NO6S2/c1-22(2)34(17-16-24-10-8-7-9-11-24)20-28(36)31(32(37)40-34)42-30-18-23(3)29(19-27(30)33(4,5)6)41-43(38,39)26-14-12-25(21-35)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3
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0.700n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM421
PNG
(CHEMBL169849 | Dihydropyran-2-one deriv. 26 | N-(5...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,25,29H,13-14,17H2,1-7H3
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0.830n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM421
PNG
(CHEMBL169849 | Dihydropyran-2-one deriv. 26 | N-(5...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,25,29H,13-14,17H2,1-7H3
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0.830 -53.9n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50432574
PNG
(CHEMBL2347169)
Show SMILES NCCSCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2S/c14-11-3-4-13-12(8-11)10(9-16-13)2-1-6-17-7-5-15/h3-4,8-9,16H,1-2,5-7,15H2
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0.900n/an/an/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor


J Med Chem 56: 3943-58 (2013)


Article DOI: 10.1021/jm4001538
BindingDB Entry DOI: 10.7270/Q21C1Z7T
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50199900
PNG
(3-((1R,2R,7S,9-alpha-S)-1,2-dimethyl-7-phenyl-octa...)
Show SMILES C[C@H]1[C@@H]2CC[C@H](CN2CC[C@@]1(C)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C23H29NO/c1-17-22-12-11-19(18-7-4-3-5-8-18)16-24(22)14-13-23(17,2)20-9-6-10-21(25)15-20/h3-10,15,17,19,22,25H,11-14,16H2,1-2H3/t17-,19+,22-,23+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S b...


J Med Chem 49: 7278-89 (2006)


Article DOI: 10.1021/jm060486f
BindingDB Entry DOI: 10.7270/Q27P906S
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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1n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells


J Med Chem 49: 7278-89 (2006)


Article DOI: 10.1021/jm060486f
BindingDB Entry DOI: 10.7270/Q27P906S
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM429
PNG
(Dihydropyran-2-one deriv. 34 | N-(5-tert-butyl-4-{...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3
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1.04n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM470
PNG
(CHEMBL2110205 | Dihydropyran-2-one deriv. 75 | N-(...)
Show SMILES CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S2/c1-20(2)32(15-14-22-10-8-7-9-11-22)18-26(39)29(30(40)43-32)44-27-16-21(3)25(17-24(27)31(4,5)6)38-45(41,42)28-13-12-23(19-37-28)33(34,35)36/h7-13,16-17,19-20,29,38H,14-15,18H2,1-6H3/t29?,32-/m0/s1
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1.04n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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1.10n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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1.10n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM448
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O4S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,24,28H,12-13,16H2,1-6H3
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1.10n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells using [3H]8-OH-DPAT as radioligand


J Med Chem 46: 5117-20 (2003)


BindingDB Entry DOI: 10.7270/Q2Q242ZQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM21392
PNG
(3-(2-aminoethyl)-1H-indole-5-carboxamide | 5-CT | ...)
Show SMILES NCCc1c[nH]c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity against human 5-hydroxytryptamine 1B receptor cloned receptors in CHO cells


J Med Chem 46: 5117-20 (2003)


BindingDB Entry DOI: 10.7270/Q2Q242ZQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM423
PNG
(CHEMBL263028 | Dihydropyran-2-one deriv. 28 | N-(5...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(16-15-24-11-8-7-9-12-24)20-29(37)31(32(38)41-34)42-30-17-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-10-13-25(18-26)21-35/h7-14,17-19,22,31,36H,15-16,20H2,1-6H3
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1.40 -52.6n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM423
PNG
(CHEMBL263028 | Dihydropyran-2-one deriv. 28 | N-(5...)
Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NS(=O)(=O)c3cccc(c3)C#N)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O5S2/c1-22(2)34(16-15-24-11-8-7-9-12-24)20-29(37)31(32(38)41-34)42-30-17-23(3)28(19-27(30)33(4,5)6)36-43(39,40)26-14-10-13-25(18-26)21-35/h7-14,17-19,22,31,36H,15-16,20H2,1-6H3
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1.40n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for binding affinity against HIV protease


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1021/jm990281p
BindingDB Entry DOI: 10.7270/Q2R49S0R
More data for this
Ligand-Target Pair
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