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Compile Data Set for Download or QSAR

Found 285 hits with Last Name = 'sharpless' and Initial = 'k'   
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
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91624
PNG
(alpha7 agonists 4t)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2cc(=O)n(C)c3ccccc23)nn1 |THB:9:7:4.3:1|
Show InChI InChI=1S/C21H25N5O2/c1-24-15-7-8-16(24)10-17(9-15)26-12-14(22-23-26)13-28-20-11-21(27)25(2)19-6-4-3-5-18(19)20/h3-6,11-12,15-17H,7-10,13H2,1-2H3/t15-,16+,17-
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1.30 -49.9n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r|
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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1.70n/a 6n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91603
PNG
(4' | alpha7 agonists 4')
Show SMILES CN1CC=C(OCc2cnnn2C2CC3CCC(C2)[N+]3(C)C)c2ccccc12 |t:3,TLB:11:12:19:15.16|
Show InChI InChI=1S/C22H30N5O/c1-25-11-10-22(20-6-4-5-7-21(20)25)28-15-17-14-23-24-26(17)16-12-18-8-9-19(13-16)27(18,2)3/h4-7,10,14,16,18-19H,8-9,11-13,15H2,1-3H3/q+1
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2 -48.8n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r|
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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4n/a 13n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91615
PNG
(15q | alpha7 agonists 15q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:10:8:1:5.4|
Show InChI InChI=1S/C19H24N5S2/c1-24(2)15-7-8-16(24)10-14(9-15)23-11-13(21-22-23)12-25-19-20-17-5-3-4-6-18(17)26-19/h3-6,11,14-16H,7-10,12H2,1-2H3/q+1/t14-,15-,16+
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4 -47.1n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91615
PNG
(15q | alpha7 agonists 15q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:10:8:1:5.4|
Show InChI InChI=1S/C19H24N5S2/c1-24(2)15-7-8-16(24)10-14(9-15)23-11-13(21-22-23)12-25-19-20-17-5-3-4-6-18(17)26-19/h3-6,11,14-16H,7-10,12H2,1-2H3/q+1/t14-,15-,16+
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8 -45.4n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200943
PNG
(CHEMBL269769 | cyclopentyl (2S,3S)-3-[4-([4-(5-chl...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2CO)CC1 |r|
Show InChI InChI=1S/C37H45ClN6O3/c1-27-16-17-30(38)24-34(27)43-20-18-42(19-21-43)25-33-36(26-45)44(41-40-33)35(23-29-12-6-3-7-13-29)32(22-28-10-4-2-5-11-28)39-37(46)47-31-14-8-9-15-31/h2-7,10-13,16-17,24,31-32,35,45H,8-9,14-15,18-23,25-26H2,1H3,(H,39,46)/t32-,35-/m0/s1
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8n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r|
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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9.70n/a 17n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r|
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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10n/a 19n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200945
PNG
(CHEMBL262751 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...)
Show SMILES C[C@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C39H50N6O3/c1-28-18-19-29(2)36(24-28)44-22-20-43(21-23-44)27-35-38(30(3)46)45(42-41-35)37(26-32-14-8-5-9-15-32)34(25-31-12-6-4-7-13-31)40-39(47)48-33-16-10-11-17-33/h4-9,12-15,18-19,24,30,33-34,37,46H,10-11,16-17,20-23,25-27H2,1-3H3,(H,40,47)/t30-,34-,37-/m0/s1
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10n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r|
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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13n/a 24n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91615
PNG
(15q | alpha7 agonists 15q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:10:8:1:5.4|
Show InChI InChI=1S/C19H24N5S2/c1-24(2)15-7-8-16(24)10-14(9-15)23-11-13(21-22-23)12-25-19-20-17-5-3-4-6-18(17)26-19/h3-6,11,14-16H,7-10,12H2,1-2H3/q+1/t14-,15-,16+
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13 -44.3n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91615
PNG
(15q | alpha7 agonists 15q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:10:8:1:5.4|
Show InChI InChI=1S/C19H24N5S2/c1-24(2)15-7-8-16(24)10-14(9-15)23-11-13(21-22-23)12-25-19-20-17-5-3-4-6-18(17)26-19/h3-6,11,14-16H,7-10,12H2,1-2H3/q+1/t14-,15-,16+
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13 -44.3n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200956
PNG
(CHEMBL262496 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...)
Show SMILES Cc1ccc(C)c(c1)N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2CO)CC1 |r|
Show InChI InChI=1S/C38H48N6O3/c1-28-17-18-29(2)35(23-28)43-21-19-42(20-22-43)26-34-37(27-45)44(41-40-34)36(25-31-13-7-4-8-14-31)33(24-30-11-5-3-6-12-30)39-38(46)47-32-15-9-10-16-32/h3-8,11-14,17-18,23,32-33,36,45H,9-10,15-16,19-22,24-27H2,1-2H3,(H,39,46)/t33-,36-/m0/s1
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14n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91624
PNG
(alpha7 agonists 4t)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2cc(=O)n(C)c3ccccc23)nn1 |THB:9:7:4.3:1|
Show InChI InChI=1S/C21H25N5O2/c1-24-15-7-8-16(24)10-17(9-15)26-12-14(22-23-26)13-28-20-11-21(27)25(2)19-6-4-3-5-18(19)20/h3-6,11-12,15-17H,7-10,13H2,1-2H3/t15-,16+,17-
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16 -43.8n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91621
PNG
(21q | alpha7 agonists 21q)
Show SMILES Cc1cc(C)nc(SCCCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)n1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H31N6S/c1-14-10-15(2)22-20(21-14)27-9-5-6-16-13-25(24-23-16)17-11-18-7-8-19(12-17)26(18,3)4/h10,13,17-19H,5-9,11-12H2,1-4H3/q+1/t17-,18-,19+
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18 -43.5n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
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20 -43.2n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200944
PNG
(CHEMBL407802 | cyclopentyl (2S,3S)-3-(4-((4-(5-chl...)
Show SMILES C[C@H](O)c1c(CN2CCN(CC2)c2cc(Cl)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C38H47ClN6O3/c1-27-17-18-31(39)25-35(27)44-21-19-43(20-22-44)26-34-37(28(2)46)45(42-41-34)36(24-30-13-7-4-8-14-30)33(23-29-11-5-3-6-12-29)40-38(47)48-32-15-9-10-16-32/h3-8,11-14,17-18,25,28,32-33,36,46H,9-10,15-16,19-24,26H2,1-2H3,(H,40,47)/t28-,33-,36-/m0/s1
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21n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r|
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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22n/a 39n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200949
PNG
(CHEMBL262738 | cyclopentyl (2S,3S)-3-[4-([4-(5-chl...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OC2CCCC2)CC1 |r|
Show InChI InChI=1S/C36H43ClN6O2/c1-27-16-17-30(37)24-34(27)42-20-18-41(19-21-42)25-31-26-43(40-39-31)35(23-29-12-6-3-7-13-29)33(22-28-10-4-2-5-11-28)38-36(44)45-32-14-8-9-15-32/h2-7,10-13,16-17,24,26,32-33,35H,8-9,14-15,18-23,25H2,1H3,(H,38,44)/t33-,35-/m0/s1
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23n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91601
PNG
(3' | alpha7 agonists 3')
Show SMILES O=c1cc(OCc2cnnn2CC[N+]23CCC(CC2)CC3)c2ccccc2[nH]1
Show InChI InChI=1S/C21H25N5O2/c27-21-13-20(18-3-1-2-4-19(18)23-21)28-15-17-14-22-24-25(17)8-12-26-9-5-16(6-10-26)7-11-26/h1-4,13-14,16H,5-12,15H2/p+1
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24 -42.8n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200954
PNG
(CHEMBL386849 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-D...)
Show SMILES C[C@@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C39H50N6O3/c1-28-18-19-29(2)36(24-28)44-22-20-43(21-23-44)27-35-38(30(3)46)45(42-41-35)37(26-32-14-8-5-9-15-32)34(25-31-12-6-4-7-13-31)40-39(47)48-33-16-10-11-17-33/h4-9,12-15,18-19,24,30,33-34,37,46H,10-11,16-17,20-23,25-27H2,1-3H3,(H,40,47)/t30-,34+,37+/m1/s1
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25n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91629
PNG
(14t | alpha7 agonists 14t)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2-c2ccno2)nn1 |THB:9:7:1:4.3|
Show InChI InChI=1S/C20H23N5O2/c1-24-15-6-7-16(24)11-17(10-15)25-12-14(22-23-25)13-26-19-5-3-2-4-18(19)20-8-9-21-27-20/h2-5,8-9,12,15-17H,6-7,10-11,13H2,1H3/t15-,16+,17-
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25 -42.7n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91628
PNG
(13t | alpha7 agonists 13t)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)c1 |TLB:13:16:20.19:23|
Show InChI InChI=1S/C19H24N4O3/c1-22-15-4-5-16(22)8-17(7-15)23-10-14(20-21-23)12-26-19-9-18(25-2)6-3-13(19)11-24/h3,6,9-11,15-17H,4-5,7-8,12H2,1-2H3/t15-,16+,17-
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26 -42.6n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84460
PNG
(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1 |r|
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
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27n/a 46n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200951
PNG
(CHEMBL267645 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...)
Show SMILES CC[C@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C40H52N6O3/c1-4-38(47)39-35(28-44-21-23-45(24-22-44)36-25-29(2)19-20-30(36)3)42-43-46(39)37(27-32-15-9-6-10-16-32)34(26-31-13-7-5-8-14-31)41-40(48)49-33-17-11-12-18-33/h5-10,13-16,19-20,25,33-34,37-38,47H,4,11-12,17-18,21-24,26-28H2,1-3H3,(H,41,48)/t34-,37-,38-/m0/s1
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27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200953
PNG
(CHEMBL405393 | cyclopentyl (2S,3S)-3-(4-((4-(5-chl...)
Show SMILES C[C@@H](O)c1c(CN2CCN(CC2)c2cc(Cl)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C38H47ClN6O3/c1-27-17-18-31(39)25-35(27)44-21-19-43(20-22-44)26-34-37(28(2)46)45(42-41-34)36(24-30-13-7-4-8-14-30)33(23-29-11-5-3-6-12-29)40-38(47)48-32-15-9-10-16-32/h3-8,11-14,17-18,25,28,32-33,36,46H,9-10,15-16,19-24,26H2,1-2H3,(H,40,47)/t28-,33+,36+/m1/s1
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28n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM84461
PNG
(HIV-1 PR Inhibitor, compound 8)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r|
Show InChI InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1
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30n/a 52n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...


Chembiochem 4: 1246-8 (2003)


Article DOI: 10.1002/cbic.200300724
BindingDB Entry DOI: 10.7270/Q23N21XC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91621
PNG
(21q | alpha7 agonists 21q)
Show SMILES Cc1cc(C)nc(SCCCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)n1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H31N6S/c1-14-10-15(2)22-20(21-14)27-9-5-6-16-13-25(24-23-16)17-11-18-7-8-19(12-17)26(18,3)4/h10,13,17-19H,5-9,11-12H2,1-4H3/q+1/t17-,18-,19+
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30 -42.2n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91633
PNG
(18t | alpha7 agonists 18t)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2C2CCCC2)nn1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C22H30N4O/c1-25-18-10-11-19(25)13-20(12-18)26-14-17(23-24-26)15-27-22-9-5-4-8-21(22)16-6-2-3-7-16/h4-5,8-9,14,16,18-20H,2-3,6-7,10-13,15H2,1H3/t18-,19+,20-
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30 -42.2n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200948
PNG
(CHEMBL386847 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...)
Show SMILES Cc1ccc(C)c(c1)N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OC2CCCC2)CC1 |r|
Show InChI InChI=1S/C37H46N6O2/c1-28-17-18-29(2)35(23-28)42-21-19-41(20-22-42)26-32-27-43(40-39-32)36(25-31-13-7-4-8-14-31)34(24-30-11-5-3-6-12-30)38-37(44)45-33-15-9-10-16-33/h3-8,11-14,17-18,23,27,33-34,36H,9-10,15-16,19-22,24-26H2,1-2H3,(H,38,44)/t34-,36-/m0/s1
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32n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91630
PNG
(15t | alpha7 agonists 15t)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:9:7:1:4.3|
Show InChI InChI=1S/C18H21N5S2/c1-22-13-6-7-14(22)9-15(8-13)23-10-12(20-21-23)11-24-18-19-16-4-2-3-5-17(16)25-18/h2-5,10,13-15H,6-9,11H2,1H3/t13-,14+,15-
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40 -41.5n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91621
PNG
(21q | alpha7 agonists 21q)
Show SMILES Cc1cc(C)nc(SCCCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)n1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H31N6S/c1-14-10-15(2)22-20(21-14)27-9-5-6-16-13-25(24-23-16)17-11-18-7-8-19(12-17)26(18,3)4/h10,13,17-19H,5-9,11-12H2,1-4H3/q+1/t17-,18-,19+
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40 -41.5n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91599
PNG
(2' | alpha7 agonists 2')
Show SMILES CCC[N+](C)(C)CCn1nncc1COc1cc(=O)n(C)c2ccccc12
Show InChI InChI=1S/C20H28N5O2/c1-5-11-25(3,4)12-10-24-16(14-21-22-24)15-27-19-13-20(26)23(2)18-9-7-6-8-17(18)19/h6-9,13-14H,5,10-12,15H2,1-4H3/q+1
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40 -41.5n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200958
PNG
(CHEMBL428624 | cyclopentyl (2S,3S)-3-[4-([4-(2,5-d...)
Show SMILES CC[C@@H](O)c1c(CN2CCN(CC2)c2cc(C)ccc2C)nnn1[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 |r|
Show InChI InChI=1S/C40H52N6O3/c1-4-38(47)39-35(28-44-21-23-45(24-22-44)36-25-29(2)19-20-30(36)3)42-43-46(39)37(27-32-15-9-6-10-16-32)34(26-31-13-7-5-8-14-31)41-40(48)49-33-17-11-12-18-33/h5-10,13-16,19-20,25,33-34,37-38,47H,4,11-12,17-18,21-24,26-28H2,1-3H3,(H,41,48)/t34-,37-,38+/m0/s1
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42n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91611
PNG
(11q | alpha7 agonists 11q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C1(O)CCCCC1 |THB:10:8:4.5:1|
Show InChI InChI=1S/C17H29N4O/c1-21(2)14-6-7-15(21)11-13(10-14)20-12-16(18-19-20)17(22)8-4-3-5-9-17/h12-15,22H,3-11H2,1-2H3/q+1/t13-,14-,15+
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50 -41.0n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91614
PNG
(14q | alpha7 agonists 14q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2-c2ccno2)nn1 |THB:10:8:1:5.4|
Show InChI InChI=1S/C21H26N5O2/c1-26(2)17-7-8-18(26)12-16(11-17)25-13-15(23-24-25)14-27-20-6-4-3-5-19(20)21-9-10-22-28-21/h3-6,9-10,13,16-18H,7-8,11-12,14H2,1-2H3/q+1/t16-,17-,18+
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50 -41.0n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91620
PNG
(20q | alpha7 agonists 20q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C1(O)c2ccccc2-c2ccccc12 |THB:10:8:4.5:1|
Show InChI InChI=1S/C24H27N4O/c1-28(2)17-11-12-18(28)14-16(13-17)27-15-23(25-26-27)24(29)21-9-5-3-7-19(21)20-8-4-6-10-22(20)24/h3-10,15-18,29H,11-14H2,1-2H3/q+1/t16-,17-,18+
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50 -41.0n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91619
PNG
(19q | alpha7 agonists 19q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(nn1)C(O)(c1ccccc1)C(F)(F)F |THB:10:8:4.5:1|
Show InChI InChI=1S/C19H24F3N4O/c1-26(2)15-8-9-16(26)11-14(10-15)25-12-17(23-24-25)18(27,19(20,21)22)13-6-4-3-5-7-13/h3-7,12,14-16,27H,8-11H2,1-2H3/q+1/t14-,15-,16+,18?
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60 -40.5n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91707
PNG
(alpha7 agonists 1')
Show SMILES Cn1nncc1COc1cc(=O)n(C)c2ccccc12
Show InChI InChI=1S/C14H14N4O2/c1-17-12-6-4-3-5-11(12)13(7-14(17)19)20-9-10-8-15-16-18(10)2/h3-8H,9H2,1-2H3
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60 -40.5n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM91618
PNG
(18q | alpha7 agonists 18q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2C2CCCC2)nn1 |THB:10:8:1:5.4|
Show InChI InChI=1S/C23H33N4O/c1-27(2)20-11-12-21(27)14-19(13-20)26-15-18(24-25-26)16-28-23-10-6-5-9-22(23)17-7-3-4-8-17/h5-6,9-10,15,17,19-21H,3-4,7-8,11-14,16H2,1-2H3/q+1/t19-,20-,21+
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70 -40.2n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
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80 -39.8n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200950
PNG
((R)-tetrahydrofuran-3-yl (2S,3S)-3-(4-((4-(5-chlor...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)CC1 |r|
Show InChI InChI=1S/C35H41ClN6O3/c1-26-12-13-29(36)22-33(26)41-17-15-40(16-18-41)23-30-24-42(39-38-30)34(21-28-10-6-3-7-11-28)32(20-27-8-4-2-5-9-27)37-35(43)45-31-14-19-44-25-31/h2-13,22,24,31-32,34H,14-21,23,25H2,1H3,(H,37,43)/t31-,32+,34+/m1/s1
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83n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200955
PNG
(CHEMBL218359 | cyclopentyl (2S,3S)-5-methyl-1-phen...)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCCC1)[C@H](Cc1ccccc1)n1cc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)nn1 |r|
Show InChI InChI=1S/C33H43F3N6O2/c1-24(2)19-30(37-32(43)44-29-13-6-7-14-29)31(20-25-9-4-3-5-10-25)42-23-27(38-39-42)22-40-15-17-41(18-16-40)28-12-8-11-26(21-28)33(34,35)36/h3-5,8-12,21,23-24,29-31H,6-7,13-20,22H2,1-2H3,(H,37,43)/t30-,31-/m0/s1
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86n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91614
PNG
(14q | alpha7 agonists 14q)
Show SMILES C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2ccccc2-c2ccno2)nn1 |THB:10:8:1:5.4|
Show InChI InChI=1S/C21H26N5O2/c1-26(2)17-7-8-18(26)12-16(11-17)25-13-15(23-24-25)14-27-20-6-4-3-5-19(20)21-9-10-22-28-21/h3-6,9-10,13,16-18H,7-8,11-12,14H2,1-2H3/q+1/t16-,17-,18+
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96 -39.4n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50200946
PNG
(CHEMBL385816 | cyclopentyl (2S,3S)-1,4-diphenyl-3-...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(Cc2cn(nn2)[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OC2CCCC2)CC1 |r|
Show InChI InChI=1S/C36H41F3N6O2/c37-36(38,39)29-14-9-15-31(24-29)44-20-18-43(19-21-44)25-30-26-45(42-41-30)34(23-28-12-5-2-6-13-28)33(22-27-10-3-1-4-11-27)40-35(46)47-32-16-7-8-17-32/h1-6,9-15,24,26,32-34H,7-8,16-23,25H2,(H,40,46)/t33-,34-/m0/s1
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98n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 49: 7697-710 (2006)


Article DOI: 10.1021/jm060754+
BindingDB Entry DOI: 10.7270/Q2TH8MB6
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91603
PNG
(4' | alpha7 agonists 4')
Show SMILES CN1CC=C(OCc2cnnn2C2CC3CCC(C2)[N+]3(C)C)c2ccccc12 |t:3,TLB:11:12:19:15.16|
Show InChI InChI=1S/C22H30N5O/c1-25-11-10-22(20-6-4-5-7-21(20)25)28-15-17-14-23-24-26(17)16-12-18-8-9-19(13-16)27(18,2)3/h4-7,10,14,16,18-19H,8-9,11-13,15H2,1-3H3/q+1
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100 -39.3n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91624
PNG
(alpha7 agonists 4t)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(COc2cc(=O)n(C)c3ccccc23)nn1 |THB:9:7:4.3:1|
Show InChI InChI=1S/C21H25N5O2/c1-24-15-7-8-16(24)10-17(9-15)26-12-14(22-23-26)13-28-20-11-21(27)25(2)19-6-4-3-5-18(19)20/h3-6,11-12,15-17H,7-10,13H2,1-2H3/t15-,16+,17-
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109 -39.1n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91613
PNG
(13q | alpha7 agonists 13q)
Show SMILES COc1ccc(C=O)c(OCc2cn(nn2)[C@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c1 |TLB:13:16:19.20:23|
Show InChI InChI=1S/C20H27N4O3/c1-24(2)17-5-6-18(24)9-16(8-17)23-11-15(21-22-23)13-27-20-10-19(26-3)7-4-14(20)12-25/h4,7,10-12,16-18H,5-6,8-9,13H2,1-3H3/q+1/t16-,17-,18+
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110 -39.1n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM91630
PNG
(15t | alpha7 agonists 15t)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@H](C2)n1cc(CSc2nc3ccccc3s2)nn1 |THB:9:7:1:4.3|
Show InChI InChI=1S/C18H21N5S2/c1-22-13-6-7-14(22)9-15(8-13)23-10-12(20-21-23)11-24-18-19-16-4-2-3-5-17(16)25-18/h2-5,10,13-15H,6-9,11H2,1H3/t13-,14+,15-
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110 -39.1n/an/an/an/an/a7.420



University of California, San Diego



Assay Description
Assay Description 2 Assays used to generate Ki or EC50 values. 1) SPA Assay - Quick screen binding assays were performed using 100 ?l of 0.2 mg/ml an...


Taylor Research Group (2014)


Article DOI: 10.1021/acs.biochem.6b00446
BindingDB Entry DOI: 10.7270/Q2805163
More data for this
Ligand-Target Pair
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