Found 180 hits with Last Name = 'kay' and Initial = 'e' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314762
(5-methyl-2-(methylthio)-3-(phenylsulfonyl)-6,7,8,9...)Show InChI InChI=1S/C18H19N3O2S2/c1-12-14-10-6-7-11-15(14)21-17(19-12)16(18(20-21)24-2)25(22,23)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3 | PDB
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| Article
PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314759
(2-(methylthio)-3-(phenylsulfonyl)-7,8-dihydro-6H-c...)Show InChI InChI=1S/C16H15N3O2S2/c1-22-16-14(23(20,21)12-7-3-2-4-8-12)15-17-10-11-6-5-9-13(11)19(15)18-16/h2-4,7-8,10H,5-6,9H2,1H3 | PDB
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| Article
PubMed
| 0.458 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314760
(2-(methylthio)-3-(phenylsulfonyl)-6,7,8,9-tetrahyd...)Show InChI InChI=1S/C17H17N3O2S2/c1-23-17-15(24(21,22)13-8-3-2-4-9-13)16-18-11-12-7-5-6-10-14(12)20(16)19-17/h2-4,8-9,11H,5-7,10H2,1H3 | PDB
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| 0.549 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314763
(9-methyl-2-(methylthio)-3-(phenylsulfonyl)-5,6,7,8...)Show InChI InChI=1S/C18H19N3O2S2/c1-12-14-10-6-7-11-15(14)19-17-16(18(24-2)20-21(12)17)25(22,23)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3 | PDB
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| 0.680 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314761
(2-Methylsulfanyl-3-phenylsulfonyl-5,6,7,8-tetrahyd...)Show InChI InChI=1S/C17H17N3O2S2/c1-23-17-15(24(21,22)13-8-3-2-4-9-13)16-18-14-10-6-5-7-12(14)11-20(16)19-17/h2-4,8-9,11H,5-7,10H2,1H3 | PDB
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| Article
PubMed
| 7.97 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
Putative nitroreductase
(Staphylococcus saprophyticus subsp. saprophyticus ...) | BDBM50520024
(CHEMBL4564160)Show SMILES [O-][N+](=O)c1ccc(NCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H12N6O8/c21-17(22)9-1-3-11(13(7-9)19(25)26)15-5-6-16-12-4-2-10(18(23)24)8-14(12)20(27)28/h1-4,7-8,15-16H,5-6H2 | KEGG
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PC sid
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| Article
PubMed
| 283 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Balikesir University
Curated by ChEMBL
| Assay Description
Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB |
Eur J Med Chem 187: (2020)
Article DOI: 10.1016/j.ejmech.2019.111937
BindingDB Entry DOI: 10.7270/Q2571GD4 |
More data for this
Ligand-Target Pair | |
Putative nitroreductase
(Staphylococcus saprophyticus subsp. saprophyticus ...) | BDBM50520025
(CHEMBL4442911)Show SMILES [O-][N+](=O)c1ccc(Nc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c(Nc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1 Show InChI InChI=1S/C18H11N7O10/c26-21(27)10-1-4-13(19-14-5-2-11(22(28)29)8-17(14)24(32)33)16(7-10)20-15-6-3-12(23(30)31)9-18(15)25(34)35/h1-9,19-20H | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 896 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Balikesir University
Curated by ChEMBL
| Assay Description
Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB |
Eur J Med Chem 187: (2020)
Article DOI: 10.1016/j.ejmech.2019.111937
BindingDB Entry DOI: 10.7270/Q2571GD4 |
More data for this
Ligand-Target Pair | |
Putative nitroreductase
(Staphylococcus saprophyticus subsp. saprophyticus ...) | BDBM50004681
(5-aziridin-1-yl-2,4-dinitro-benzamide | 5-aziridin...)Show SMILES NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14) | KEGG
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| 5.96E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Balikesir University
Curated by ChEMBL
| Assay Description
Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB |
Eur J Med Chem 187: (2020)
Article DOI: 10.1016/j.ejmech.2019.111937
BindingDB Entry DOI: 10.7270/Q2571GD4 |
More data for this
Ligand-Target Pair | |
Putative nitroreductase
(Staphylococcus saprophyticus subsp. saprophyticus ...) | BDBM50004694
(5-(bis(2-chloroethyl)amino)-2,4-dinitrobenzamide |...)Show SMILES NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18) | KEGG
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| 7.28E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Balikesir University
Curated by ChEMBL
| Assay Description
Binding affinity to Staphylococcus saprophyticus nitroreductase NtrB |
Eur J Med Chem 187: (2020)
Article DOI: 10.1016/j.ejmech.2019.111937
BindingDB Entry DOI: 10.7270/Q2571GD4 |
More data for this
Ligand-Target Pair | |
Angiotensin-converting enzyme
(Homo sapiens (Human)) | BDBM50367879
(LISINOPRIL)Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r| Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 | PDB
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| DrugBank
PDB
Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Biomedical Chemistry of Russian Academy of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibitory activity against Angiotensin I converting enzyme (ACE) from human blood serum |
J Med Chem 46: 3326-32 (2003)
Article DOI: 10.1021/jm021089h
BindingDB Entry DOI: 10.7270/Q2K07512 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Angiotensin-converting enzyme
(Homo sapiens (Human)) | BDBM50130714
(1-(3-Mercapto-propionyl)-6-methyl-piperidine-2-car...)Show InChI InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14) | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Biomedical Chemistry of Russian Academy of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibitory activity against Angiotensin I converting enzyme (ACE) from bovine kidney |
J Med Chem 46: 3326-32 (2003)
Article DOI: 10.1021/jm021089h
BindingDB Entry DOI: 10.7270/Q2K07512 |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166702
(2-(1-(4-chlorophenylsulfonyl)cyclohexyl)-1,4-diflu...)Show SMILES Fc1ccc(F)c(c1)C1(CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C18H17ClF2O2S/c19-13-4-7-15(8-5-13)24(22,23)18(10-2-1-3-11-18)16-12-14(20)6-9-17(16)21/h4-9,12H,1-3,10-11H2 | PDB
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PC sid
UniChem
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| Article
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314759
(2-(methylthio)-3-(phenylsulfonyl)-7,8-dihydro-6H-c...)Show InChI InChI=1S/C16H15N3O2S2/c1-22-16-14(23(20,21)12-7-3-2-4-8-12)15-17-10-11-6-5-9-13(11)19(15)18-16/h2-4,7-8,10H,5-6,9H2,1H3 | PDB
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| Article
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins befor... |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314760
(2-(methylthio)-3-(phenylsulfonyl)-6,7,8,9-tetrahyd...)Show InChI InChI=1S/C17H17N3O2S2/c1-23-17-15(24(21,22)13-8-3-2-4-9-13)16-18-11-12-7-5-6-10-14(12)20(16)19-17/h2-4,8-9,11H,5-7,10H2,1H3 | PDB
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| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins befor... |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314763
(9-methyl-2-(methylthio)-3-(phenylsulfonyl)-5,6,7,8...)Show InChI InChI=1S/C18H19N3O2S2/c1-12-14-10-6-7-11-15(14)19-17-16(18(24-2)20-21(12)17)25(22,23)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3 | PDB
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| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins befor... |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166710
(4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-pheny...)Show SMILES OC1CCC(CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |(12.77,-4.47,;11.45,-3.7,;9.93,-3.45,;9.92,-1.63,;9.13,-.66,;10.64,-.91,;10.61,-2.66,;9.12,.88,;7.78,1.64,;7.78,3.18,;6.44,3.97,;9.12,3.95,;10.44,3.18,;10.44,1.64,;11.78,.85,;7.78,-1.45,;8.57,-2.79,;7,-.1,;6.44,-2.23,;6.44,-3.78,;5.1,-4.54,;3.78,-3.78,;2.44,-4.57,;3.78,-2.23,;5.1,-1.47,)| Show InChI InChI=1S/C18H17ClF2O3S/c19-12-1-4-15(5-2-12)25(23,24)18(9-7-14(22)8-10-18)16-11-13(20)3-6-17(16)21/h1-6,11,14,22H,7-10H2 | PDB
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166710
(4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-pheny...)Show SMILES OC1CCC(CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |(12.77,-4.47,;11.45,-3.7,;9.93,-3.45,;9.92,-1.63,;9.13,-.66,;10.64,-.91,;10.61,-2.66,;9.12,.88,;7.78,1.64,;7.78,3.18,;6.44,3.97,;9.12,3.95,;10.44,3.18,;10.44,1.64,;11.78,.85,;7.78,-1.45,;8.57,-2.79,;7,-.1,;6.44,-2.23,;6.44,-3.78,;5.1,-4.54,;3.78,-3.78,;2.44,-4.57,;3.78,-2.23,;5.1,-1.47,)| Show InChI InChI=1S/C18H17ClF2O3S/c19-12-1-4-15(5-2-12)25(23,24)18(9-7-14(22)8-10-18)16-11-13(20)3-6-17(16)21/h1-6,11,14,22H,7-10H2 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166696
(3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-pheny...)Show SMILES Fc1ccc(F)c(c1)C1(CC2CCC(C2)C1)S(=O)(=O)c1ccc(Cl)cc1 |TLB:16:8:14:11.12,6:8:14:11.12| Show InChI InChI=1S/C20H19ClF2O2S/c21-15-3-6-17(7-4-15)26(24,25)20(11-13-1-2-14(9-13)12-20)18-10-16(22)5-8-19(18)23/h3-8,10,13-14H,1-2,9,11-12H2 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166696
(3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-pheny...)Show SMILES Fc1ccc(F)c(c1)C1(CC2CCC(C2)C1)S(=O)(=O)c1ccc(Cl)cc1 |TLB:16:8:14:11.12,6:8:14:11.12| Show InChI InChI=1S/C20H19ClF2O2S/c21-15-3-6-17(7-4-15)26(24,25)20(11-13-1-2-14(9-13)12-20)18-10-16(22)5-8-19(18)23/h3-8,10,13-14H,1-2,9,11-12H2 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314762
(5-methyl-2-(methylthio)-3-(phenylsulfonyl)-6,7,8,9...)Show InChI InChI=1S/C18H19N3O2S2/c1-12-14-10-6-7-11-15(14)21-17(19-12)16(18(20-21)24-2)25(22,23)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 16.8 | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins befor... |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484868
(CHEMBL2012011)Show SMILES Cc1cn([C@H]2C[C@H](OP(S)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O68P11S12/c1-52-30-167(131(194)160-114(52)181)88-20-67(236-246(201,258)212-15-11-9-8-10-14-146-130(257)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)234-109-63(99)18-65(139)107(180)101(109)141)78(224-88)38-214-254(209,266)244-75-28-97(176-50-149-104-112(176)154-128(144)158-123(104)190)232-86(75)46-221-253(208,265)242-73-26-94(173-36-58(7)120(187)166-137(173)200)230-84(73)44-220-256(211,268)245-76-29-98(177-51-150-105-113(177)155-129(145)159-124(105)191)233-87(76)47-222-252(207,264)241-72-25-93(172-35-57(6)119(186)165-136(172)199)228-82(72)42-218-250(205,262)239-70-23-91(170-33-55(4)117(184)163-134(170)197)226-80(70)40-216-248(203,260)237-68-21-89(168-31-53(2)115(182)161-132(168)195)225-79(68)39-215-249(204,261)238-69-22-90(169-32-54(3)116(183)162-133(169)196)227-81(69)41-217-251(206,263)240-71-24-92(171-34-56(5)118(185)164-135(171)198)229-83(71)43-219-255(210,267)243-74-27-96(175-49-148-103-111(175)153-127(143)157-122(103)189)231-85(74)45-213-247(202,259)235-66-19-95(223-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,258)(H,202,259)(H,203,260)(H,204,261)(H,205,262)(H,206,263)(H,207,264)(H,208,265)(H,209,266)(H,210,267)(H,211,268)(H2,146,151,257)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,246?,247?,248?,249?,250?,251?,252?,253?,254?,255?,256?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484877
(CHEMBL2012380)Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(S)(=O)O[C@@H]2[C@@H](COP(S)(=O)O[C@@H]3[C@@H](COP(S)(=O)O[C@@H]4[C@@H](COP(S)(=O)O[C@@H]5[C@@H](COP(S)(=O)O[C@@H]6[C@@H](COP(S)(=O)O[C@@H]7[C@@H](COP(S)(=O)O[C@@H]8[C@@H](COP(S)(=O)O[C@@H]9[C@@H](COP(S)(=O)O[C@@H]%10[C@@H](COP(S)(=O)O[C@@H]%11[C@@H](COP(S)(=O)OCCCCCCNC(=O)c%12cc(Cl)c(C(O)=O)c(c%12Cl)-c%12c%13cc(Cl)c(O)c(Cl)c%13oc%13c(Cl)c(=O)c(Cl)cc%12%13)O[C@H]([C@@H]%11OC)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10OC)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9OC)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8OC)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7OC)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6OC)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5OC)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4OC)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3OC)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2OC)n2cnc3c2nc(N)[nH]c3=O)O[C@H]1n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C141H166Cl6N35O80P11S11/c1-218-99-86(192)56(241-119(99)172-24-16-67(183)157-135(172)200)35-231-264(208,275)259-96-64(249-127(107(96)226-9)180-47-154-81-111(180)165-132(149)169-116(81)195)43-238-269(213,280)258-94-63(247-125(105(94)224-7)178-30-22-73(189)163-141(178)206)42-237-271(215,282)261-97-65(250-128(108(97)227-10)181-48-155-82-112(181)166-133(150)170-117(82)196)44-239-270(214,281)257-93-61(245-124(104(93)223-6)177-29-21-72(188)162-140(177)205)40-235-267(211,278)255-91-59(243-122(102(91)221-4)175-27-19-70(186)160-138(175)203)38-233-265(209,276)253-89-58(242-120(100(89)219-2)173-25-17-68(184)158-136(173)201)37-232-266(210,277)254-90-60(244-121(101(90)220-3)174-26-18-69(185)159-137(174)202)39-234-268(212,279)256-92-62(246-123(103(92)222-5)176-28-20-71(187)161-139(176)204)41-236-272(216,283)262-98-66(251-129(109(98)228-11)182-49-156-83-113(182)167-134(151)171-118(83)197)45-240-273(217,284)260-95-57(248-126(106(95)225-8)179-46-153-80-110(179)164-131(148)168-115(80)194)36-230-263(207,274)229-31-15-13-12-14-23-152-114(193)52-34-53(142)75(130(198)199)76(77(52)145)74-50-32-54(143)84(190)78(146)87(50)252-88-51(74)33-55(144)85(191)79(88)147/h16-22,24-30,32-34,46-49,56-66,86,89-109,119-129,190,192H,12-15,23,31,35-45H2,1-11H3,(H,152,193)(H,198,199)(H,207,274)(H,208,275)(H,209,276)(H,210,277)(H,211,278)(H,212,279)(H,213,280)(H,214,281)(H,215,282)(H,216,283)(H,217,284)(H,157,183,200)(H,158,184,201)(H,159,185,202)(H,160,186,203)(H,161,187,204)(H,162,188,205)(H,163,189,206)(H3,148,164,168,194)(H3,149,165,169,195)(H3,150,166,170,196)(H3,151,167,171,197)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,86-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,263?,264?,265?,266?,267?,268?,269?,270?,271?,272?,273?/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484878
(CHEMBL2012123)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O76P11S4/c1-52-30-167(131(194)160-114(52)181)88-20-67(79(233-88)39-223-256(205,206)246-69-22-90(169-32-54(3)116(183)162-133(169)196)235-81(69)41-225-258(209,210)248-71-24-96(175-49-148-103-111(175)153-127(143)157-122(103)189)239-82(71)42-221-254(201,202)243-66-19-95(231-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188)244-255(203,204)222-38-78-68(21-89(232-78)168-31-53(2)115(182)161-132(168)195)245-257(207,208)224-40-80-70(23-91(234-80)170-33-55(4)117(184)163-134(170)197)247-259(211,212)227-44-84-75(28-93(237-84)172-35-57(6)119(186)165-136(172)199)252-263(218,267)230-47-87-73(26-98(241-87)177-51-150-105-113(177)155-129(145)159-124(105)191)250-261(215,216)228-45-85-76(29-94(238-85)173-36-58(7)120(187)166-137(173)200)253-264(219,268)229-46-86-72(25-97(240-86)176-50-149-104-112(176)154-128(144)158-123(104)190)249-260(213,214)226-43-83-74(27-92(236-83)171-34-56(5)118(185)164-135(171)198)251-262(217,266)220-15-11-9-8-10-14-146-130(265)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)242-109-63(99)18-65(139)107(180)101(109)141/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,266)(H,218,267)(H,219,268)(H2,146,151,265)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,262?,263?,264?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484867
(CHEMBL2011886)Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCCOCC(O)COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)O[C@@H]1C[C@@H](CO)N(C1)C(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O)n1cnc2c1nc(N)[nH]c2=O)n1cc(C)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C166H217N37O88P12/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-121(208)171-37-27-38-255-63-91(207)64-256-293(233,234)281-99-43-123(193-54-80(2)143(210)185-160(193)224)269-110(99)66-262-300(247,248)289-107-51-131(201-77-174-136-140(201)178-157(168)182-152(136)219)277-118(107)73-266-299(245,246)287-105-49-129(199-60-86(8)149(216)191-166(199)230)275-116(105)72-264-301(249,250)290-108-52-132(202-78-175-137-141(202)179-158(169)183-153(137)220)278-119(108)74-265-298(243,244)286-104-48-128(198-59-85(7)148(215)190-165(198)229)273-114(104)70-261-296(239,240)284-102-46-126(196-57-83(5)146(213)188-163(196)227)271-112(102)68-259-294(235,236)282-100-44-124(194-55-81(3)144(211)186-161(194)225)270-111(100)67-258-295(237,238)283-101-45-125(195-56-82(4)145(212)187-162(195)226)272-113(101)69-260-297(241,242)285-103-47-127(197-58-84(6)147(214)189-164(197)228)274-115(103)71-263-302(251,252)291-109-53-133(203-79-176-138-142(203)180-159(170)184-154(138)221)279-120(109)75-267-303(253,254)288-106-50-130(200-76-173-135-139(200)177-156(167)181-151(135)218)276-117(106)65-257-292(231,232)280-92-40-88(62-204)192(61-92)122(209)29-25-23-26-36-172-150(217)87-30-33-93(155(222)223)96(39-87)134-94-34-31-89(205)41-97(94)268-98-42-90(206)32-35-95(98)134/h16-17,30-35,39,41-42,54-60,76-79,88,91-92,99-120,123-133,204-205,207H,9-15,18-29,36-38,40,43-53,61-75H2,1-8H3,(H,171,208)(H,172,217)(H,222,223)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,185,210,224)(H,186,211,225)(H,187,212,226)(H,188,213,227)(H,189,214,228)(H,190,215,229)(H,191,216,230)(H3,167,177,181,218)(H3,168,178,182,219)(H3,169,179,183,220)(H3,170,180,184,221)/b17-16-/t88-,91?,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484861
(CHEMBL2012381)Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCCOCC(O)COP(S)(=O)O[C@@H]1[C@@H](COP(S)(=O)O[C@@H]2[C@@H](COP(S)(=O)O[C@@H]3[C@@H](COP(S)(=O)O[C@@H]4[C@@H](COP(S)(=O)O[C@@H]5[C@@H](COP(S)(=O)O[C@@H]6[C@@H](COP(S)(=O)O[C@@H]7[C@@H](COP(S)(=O)O[C@@H]8[C@@H](COP(S)(=O)O[C@@H]9[C@@H](COP(S)(=O)O[C@@H]%10[C@@H](COP(S)(=O)O[C@@H]%11[C@@H](COP(S)(=O)OCCCCCCNC(=O)c%12cc(Cl)c(C(O)=O)c(c%12Cl)-c%12c%13cc(Cl)c(O)c(Cl)c%13oc%13c(Cl)c(=O)c(Cl)cc%12%13)O[C@H]([C@@H]%11OC)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10OC)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9OC)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8OC)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7OC)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6OC)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5OC)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4OC)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3OC)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2OC)n2cnc3c2nc(N)[nH]c3=O)O[C@H]([C@@H]1OC)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C165H212Cl6N36O85P12S12/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-33-90(209)176-42-32-50-256-55-72(208)56-258-294(234,306)282-112-80(270-143(123(112)245-2)197-43-34-91(210)182-159(197)226)58-264-301(241,313)290-120-87(278-151(131(120)253-10)205-69-179-105-135(205)190-156(173)194-140(105)221)65-268-300(240,312)288-118-86(276-149(129(118)251-8)203-49-40-97(216)188-165(203)232)64-266-302(242,314)291-121-88(279-152(132(121)254-11)206-70-180-106-136(206)191-157(174)195-141(106)222)66-267-299(239,311)287-117-84(274-148(128(117)250-7)202-48-39-96(215)187-164(202)231)62-263-297(237,309)285-115-82(272-146(126(115)248-5)200-46-37-94(213)185-162(200)229)60-261-295(235,307)283-113-81(271-144(124(113)246-3)198-44-35-92(211)183-160(198)227)59-260-296(236,308)284-114-83(273-145(125(114)247-4)199-45-36-93(212)184-161(199)228)61-262-298(238,310)286-116-85(275-147(127(116)249-6)201-47-38-95(214)186-163(201)230)63-265-303(243,315)292-122-89(280-153(133(122)255-12)207-71-181-107-137(207)192-158(175)196-142(107)223)67-269-304(244,316)289-119-79(277-150(130(119)252-9)204-68-178-104-134(204)189-155(172)193-139(104)220)57-259-293(233,305)257-51-31-28-27-30-41-177-138(219)75-54-76(166)99(154(224)225)100(101(75)169)98-73-52-77(167)108(217)102(170)110(73)281-111-74(98)53-78(168)109(218)103(111)171/h20-21,34-40,43-49,52-54,68-72,79-89,112-133,143-153,208,217H,13-19,22-33,41-42,50-51,55-67H2,1-12H3,(H,176,209)(H,177,219)(H,224,225)(H,233,305)(H,234,306)(H,235,307)(H,236,308)(H,237,309)(H,238,310)(H,239,311)(H,240,312)(H,241,313)(H,242,314)(H,243,315)(H,244,316)(H,182,210,226)(H,183,211,227)(H,184,212,228)(H,185,213,229)(H,186,214,230)(H,187,215,231)(H,188,216,232)(H3,172,189,193,220)(H3,173,190,194,221)(H3,174,191,195,222)(H3,175,192,196,223)/b21-20-/t72?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,293?,294?,295?,296?,297?,298?,299?,300?,301?,302?,303?,304?/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Angiotensin-converting enzyme
(Homo sapiens (Human)) | BDBM50130714
(1-(3-Mercapto-propionyl)-6-methyl-piperidine-2-car...)Show InChI InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Biomedical Chemistry of Russian Academy of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibitory activity against Angiotensin I converting enzyme (ACE) from human blood serum |
J Med Chem 46: 3326-32 (2003)
Article DOI: 10.1021/jm021089h
BindingDB Entry DOI: 10.7270/Q2K07512 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484855
(CHEMBL2012124)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O76P11S4/c1-52-30-167(131(194)160-114(52)181)88-20-67(244-254(201,202)220-15-11-9-8-10-14-146-130(265)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)242-109-63(99)18-65(139)107(180)101(109)141)78(232-88)38-222-259(211,212)248-72-25-97(176-50-149-104-112(176)154-128(144)158-123(104)190)240-82(72)42-225-257(207,208)246-69-22-90(169-32-54(3)116(183)162-133(169)196)234-80(69)40-224-260(213,214)249-73-26-98(177-51-150-105-113(177)155-129(145)159-124(105)191)241-83(73)43-226-256(205,206)245-68-21-89(168-31-53(2)115(182)161-132(168)195)233-79(68)39-223-258(209,210)247-70-23-91(170-33-55(4)117(184)163-134(170)197)236-85(70)45-228-262(217,266)252-75-28-93(172-35-57(6)119(186)165-136(172)199)238-87(75)47-230-264(219,268)253-76-29-94(173-36-58(7)120(187)166-137(173)200)237-86(76)46-229-263(218,267)251-74-27-92(171-34-56(5)118(185)164-135(171)198)235-84(74)44-227-261(215,216)250-71-24-96(175-49-148-103-111(175)153-127(143)157-122(103)189)239-81(71)41-221-255(203,204)243-66-19-95(231-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,266)(H,218,267)(H,219,268)(H2,146,151,265)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,262?,263?,264?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166709
(4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-pheny...)Show SMILES Fc1ccc(F)c(c1)C1(CCC(=O)CC1)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C18H15ClF2O3S/c19-12-1-4-15(5-2-12)25(23,24)18(9-7-14(22)8-10-18)16-11-13(20)3-6-17(16)21/h1-6,11H,7-10H2 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484870
(CHEMBL2012007)Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCCOCC(O)COP(O)(=O)O[C@@H]1C[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)N(C1)C(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 |r| Show InChI InChI=1S/C166H217N37O88P12/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-121(208)171-37-27-38-255-64-91(207)65-257-292(231,232)280-92-40-88(192(61-92)122(209)29-25-23-26-36-172-150(217)87-30-33-93(155(222)223)96(39-87)134-94-34-31-89(205)41-97(94)268-98-42-90(206)32-35-95(98)134)63-256-293(233,234)282-100-44-123(193-54-80(2)143(210)185-160(193)224)270-111(100)66-263-301(249,250)290-108-52-132(202-78-175-137-141(202)179-158(169)183-153(137)220)278-119(108)74-267-300(247,248)288-106-50-129(199-60-86(8)149(216)191-166(199)230)276-117(106)72-265-303(253,254)291-109-53-133(203-79-176-138-142(203)180-159(170)184-154(138)221)279-120(109)75-266-299(245,246)287-105-49-128(198-59-85(7)148(215)190-165(198)229)274-115(105)70-262-297(241,242)285-103-47-126(196-57-83(5)146(213)188-163(196)227)272-113(103)68-260-295(237,238)283-101-45-124(194-55-81(3)144(211)186-161(194)225)271-112(101)67-259-296(239,240)284-102-46-125(195-56-82(4)145(212)187-162(195)226)273-114(102)69-261-298(243,244)286-104-48-127(197-58-84(6)147(214)189-164(197)228)275-116(104)71-264-302(251,252)289-107-51-131(201-77-174-136-140(201)178-157(168)182-152(136)219)277-118(107)73-258-294(235,236)281-99-43-130(269-110(99)62-204)200-76-173-135-139(200)177-156(167)181-151(135)218/h16-17,30-35,39,41-42,54-60,76-79,88,91-92,99-120,123-133,204-205,207H,9-15,18-29,36-38,40,43-53,61-75H2,1-8H3,(H,171,208)(H,172,217)(H,222,223)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,185,210,224)(H,186,211,225)(H,187,212,226)(H,188,213,227)(H,189,214,228)(H,190,215,229)(H,191,216,230)(H3,167,177,181,218)(H3,168,178,182,219)(H3,169,179,183,220)(H3,170,180,184,221)/b17-16-/t88-,91?,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484856
(CHEMBL2012125)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O76P11S4/c1-52-30-167(131(194)160-114(52)181)88-20-67(244-254(201,202)220-15-11-9-8-10-14-146-130(265)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)242-109-63(99)18-65(139)107(180)101(109)141)78(232-88)38-222-258(209,210)250-73-26-98(177-51-150-105-113(177)155-129(145)159-124(105)191)241-87(73)47-230-264(219,268)253-76-29-94(173-36-58(7)120(187)166-137(173)200)236-84(76)44-227-261(215,216)249-72-25-97(176-50-149-104-112(176)154-128(144)158-123(104)190)240-81(72)41-224-257(207,208)247-70-23-91(170-33-55(4)117(184)163-134(170)197)238-86(70)46-229-262(217,266)251-74-27-92(171-34-56(5)118(185)164-135(171)198)234-82(74)42-225-259(211,212)245-68-21-89(168-31-53(2)115(182)161-132(168)195)233-79(68)39-223-256(205,206)246-69-22-90(169-32-54(3)116(183)162-133(169)196)237-85(69)45-228-263(218,267)252-75-28-93(172-35-57(6)119(186)165-136(172)199)235-83(75)43-226-260(213,214)248-71-24-96(175-49-148-103-111(175)153-127(143)157-122(103)189)239-80(71)40-221-255(203,204)243-66-19-95(231-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,266)(H,218,267)(H,219,268)(H2,146,151,265)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,262?,263?,264?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166703
(4-Chloro-N-(2,5-difluoro-phenyl)-N-((R)-2-hydroxy-...)Show SMILES C[C@H](CO)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H14ClF2NO3S/c1-10(9-20)19(15-8-12(17)4-7-14(15)18)23(21,22)13-5-2-11(16)3-6-13/h2-8,10,20H,9H2,1H3/t10-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166699
(4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-pheny...)Show SMILES CC(CCO)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C17H17ClF2O3S/c1-11(8-9-21)17(15-10-13(19)4-7-16(15)20)24(22,23)14-5-2-12(18)3-6-14/h2-7,10-11,17,21H,8-9H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484859
(CHEMBL2012378)Show SMILES CO[C@@H]1[C@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](OC)[C@@H]2OP(O)(=O)OCCCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3cc(Br)c(O)c(Br)c3oc3c(Br)c(=O)c(Br)cc23)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O |r| Show InChI InChI=1S/C141H169Br4N36O90P11S/c1-227-99-88(59(37-182)249-125(99)178-48-151-80-110(178)163-130(146)167-114(80)192)261-273(207,208)239-45-67-96(107(235-9)126(257-67)179-49-152-81-111(179)164-131(147)168-115(81)193)269-281(223,224)245-43-65-93(104(232-6)122(255-65)175-30-22-74(187)160-139(175)202)266-277(215,216)243-41-63-91(102(230-4)120(253-63)173-28-20-72(185)158-137(173)200)264-275(211,212)241-39-61-90(101(229-3)119(251-61)172-27-19-71(184)157-136(172)199)263-274(209,210)242-40-62-92(103(231-5)121(252-62)174-29-21-73(186)159-138(174)201)265-276(213,214)244-42-64-94(105(233-7)123(254-64)176-31-23-75(188)161-140(176)203)267-278(217,218)248-47-69-98(109(237-11)128(259-69)181-51-154-83-113(181)166-133(149)170-117(83)195)271-282(225,226)246-44-66-95(106(234-8)124(256-66)177-32-24-76(189)162-141(177)204)268-279(219,220)247-46-68-97(108(236-10)127(258-68)180-50-153-82-112(180)165-132(148)169-116(82)194)270-280(221,222)240-38-60-89(100(228-2)118(250-60)171-26-18-70(183)156-135(171)198)262-272(205,206)238-33-15-13-12-14-25-150-134(283)155-52-16-17-53(54(34-52)129(196)197)77-55-35-57(142)84(190)78(144)86(55)260-87-56(77)36-58(143)85(191)79(87)145/h16-24,26-32,34-36,48-51,59-69,88-109,118-128,182,190H,12-15,25,33,37-47H2,1-11H3,(H,196,197)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H2,150,155,283)(H,156,183,198)(H,157,184,199)(H,158,185,200)(H,159,186,201)(H,160,187,202)(H,161,188,203)(H,162,189,204)(H3,146,163,167,192)(H3,147,164,168,193)(H3,148,165,169,194)(H3,149,166,170,195)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484871
(CHEMBL2011784)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H161Br4N36O79P11S/c1-52-30-167(131(194)160-114(52)181)88-20-67(247-257(201,202)223-15-11-9-8-10-14-146-130(268)151-59-12-13-60(61(16-59)125(192)193)99-62-17-64(138)106(179)100(140)108(62)245-109-63(99)18-65(139)107(180)101(109)141)78(235-88)38-225-265(217,218)255-75-28-97(176-50-149-104-112(176)154-128(144)158-123(104)190)243-86(75)46-232-264(215,216)253-73-26-94(173-36-58(7)120(187)166-137(173)200)241-84(73)44-231-267(221,222)256-76-29-98(177-51-150-105-113(177)155-129(145)159-124(105)191)244-87(76)47-233-263(213,214)252-72-25-93(172-35-57(6)119(186)165-136(172)199)239-82(72)42-229-261(209,210)250-70-23-91(170-33-55(4)117(184)163-134(170)197)237-80(70)40-227-259(205,206)248-68-21-89(168-31-53(2)115(182)161-132(168)195)236-79(68)39-226-260(207,208)249-69-22-90(169-32-54(3)116(183)162-133(169)196)238-81(69)41-228-262(211,212)251-71-24-92(171-34-56(5)118(185)164-135(171)198)240-83(71)43-230-266(219,220)254-74-27-96(175-49-148-103-111(175)153-127(143)157-122(103)189)242-85(74)45-224-258(203,204)246-66-19-95(234-77(66)37-178)174-48-147-102-110(174)152-126(142)156-121(102)188/h12-13,16-18,30-36,48-51,66-98,178-179H,8-11,14-15,19-29,37-47H2,1-7H3,(H,192,193)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,146,151,268)(H,160,181,194)(H,161,182,195)(H,162,183,196)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H3,142,152,156,188)(H3,143,153,157,189)(H3,144,154,158,190)(H3,145,155,159,191)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484872
(CHEMBL2011882)Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(c(C(O)=O)c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4nc4c(Cl)c(O)c(Cl)cc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H159Cl6N36O79P11/c1-50-28-169(131(197)162-114(50)183)85-17-63(180)74(238-85)35-228-260(206,207)255-71-25-93(177-47-150-105-111(177)155-128(145)159-123(105)192)246-82(71)43-235-265(216,217)254-69-23-91(175-34-56(7)120(189)168-137(175)203)244-81(69)42-234-267(220,221)257-72-26-94(178-48-151-106-112(178)156-129(146)160-124(106)193)247-83(72)44-236-266(218,219)253-68-22-90(174-33-55(6)119(188)167-136(174)202)242-79(68)40-232-263(212,213)251-66-20-88(172-31-53(4)117(186)165-134(172)200)240-77(66)38-230-261(208,209)249-64-18-86(170-29-51(2)115(184)163-132(170)198)239-76(64)37-229-262(210,211)250-65-19-87(171-30-52(3)116(185)164-133(171)199)241-78(65)39-231-264(214,215)252-67-21-89(173-32-54(5)118(187)166-135(173)201)243-80(67)41-233-268(222,223)258-73-27-95(179-49-152-107-113(179)157-130(147)161-125(107)194)248-84(73)45-237-269(224,225)256-70-24-92(176-46-149-104-110(176)154-127(144)158-122(104)191)245-75(70)36-227-259(204,205)226-13-11-9-8-10-12-148-121(190)59-16-60(138)97(98(99(59)141)126(195)196)96-57-14-61(139)108(181)100(142)102(57)153-103-58(96)15-62(140)109(182)101(103)143/h14-16,28-34,46-49,63-95,180-182H,8-13,17-27,35-45H2,1-7H3,(H,148,190)(H,195,196)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,162,183,197)(H,163,184,198)(H,164,185,199)(H,165,186,200)(H,166,187,201)(H,167,188,202)(H,168,189,203)(H3,144,154,158,191)(H3,145,155,159,192)(H3,146,156,160,193)(H3,147,157,161,194)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484860
(CHEMBL2012379)Show SMILES CO[C@@H]1[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)OCCCCCCNC(=O)c%12cc(Cl)c(C(O)=O)c(c%12Cl)-c%12c%13cc(Cl)c(O)c(Cl)c%13oc%13c(Cl)c(=O)c(Cl)cc%12%13)O[C@H]([C@@H]%11OC)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10OC)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9OC)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8OC)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7OC)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6OC)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5OC)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4OC)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3OC)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2OC)n2cnc3c2nc(N)[nH]c3=O)O[C@H]1n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C141H166Cl6N35O91P11/c1-229-99-86(192)56(252-119(99)172-24-16-67(183)157-135(172)200)35-242-275(209,210)270-96-64(260-127(107(96)237-9)180-47-154-81-111(180)165-132(149)169-116(81)195)43-249-280(219,220)269-94-63(258-125(105(94)235-7)178-30-22-73(189)163-141(178)206)42-248-282(223,224)272-97-65(261-128(108(97)238-10)181-48-155-82-112(181)166-133(150)170-117(82)196)44-250-281(221,222)268-93-61(256-124(104(93)234-6)177-29-21-72(188)162-140(177)205)40-246-278(215,216)266-91-59(254-122(102(91)232-4)175-27-19-70(186)160-138(175)203)38-244-276(211,212)264-89-58(253-120(100(89)230-2)173-25-17-68(184)158-136(173)201)37-243-277(213,214)265-90-60(255-121(101(90)231-3)174-26-18-69(185)159-137(174)202)39-245-279(217,218)267-92-62(257-123(103(92)233-5)176-28-20-71(187)161-139(176)204)41-247-283(225,226)273-98-66(262-129(109(98)239-11)182-49-156-83-113(182)167-134(151)171-118(83)197)45-251-284(227,228)271-95-57(259-126(106(95)236-8)179-46-153-80-110(179)164-131(148)168-115(80)194)36-241-274(207,208)240-31-15-13-12-14-23-152-114(193)52-34-53(142)75(130(198)199)76(77(52)145)74-50-32-54(143)84(190)78(146)87(50)263-88-51(74)33-55(144)85(191)79(88)147/h16-22,24-30,32-34,46-49,56-66,86,89-109,119-129,190,192H,12-15,23,31,35-45H2,1-11H3,(H,152,193)(H,198,199)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,157,183,200)(H,158,184,201)(H,159,185,202)(H,160,186,203)(H,161,187,204)(H,162,188,205)(H,163,189,206)(H3,148,164,168,194)(H3,149,165,169,195)(H3,150,166,170,196)(H3,151,167,171,197)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,86-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166704
(1-{1-[(4-chlorophenyl)sulfonyl]cyclohexyl}-2-fluor...)Show InChI InChI=1S/C18H18ClFO2S/c19-14-8-10-15(11-9-14)23(21,22)18(12-4-1-5-13-18)16-6-2-3-7-17(16)20/h2-3,6-11H,1,4-5,12-13H2 | PDB
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| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484869
(CHEMBL2011881)Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C137H158Cl6N35O80P11/c1-50-28-168(131(196)161-114(50)182)85-17-63(179)74(237-85)35-227-260(205,206)255-71-25-93(176-47-150-103-111(176)154-128(145)158-123(103)191)245-82(71)43-234-265(215,216)254-69-23-91(174-34-56(7)120(188)167-137(174)202)243-81(69)42-233-267(219,220)257-72-26-94(177-48-151-104-112(177)155-129(146)159-124(104)192)246-83(72)44-235-266(217,218)253-68-22-90(173-33-55(6)119(187)166-136(173)201)241-79(68)40-231-263(211,212)251-66-20-88(171-31-53(4)117(185)164-134(171)199)239-77(66)38-229-261(207,208)249-64-18-86(169-29-51(2)115(183)162-132(169)197)238-76(64)37-228-262(209,210)250-65-19-87(170-30-52(3)116(184)163-133(170)198)240-78(65)39-230-264(213,214)252-67-21-89(172-32-54(5)118(186)165-135(172)200)242-80(67)41-232-268(221,222)258-73-27-95(178-49-152-105-113(178)156-130(147)160-125(105)193)247-84(73)45-236-269(223,224)256-70-24-92(175-46-149-102-110(175)153-127(144)157-122(102)190)244-75(70)36-226-259(203,204)225-13-11-9-8-10-12-148-121(189)59-16-60(138)97(126(194)195)98(99(59)141)96-57-14-61(139)106(180)100(142)108(57)248-109-58(96)15-62(140)107(181)101(109)143/h14-16,28-34,46-49,63-95,179-180H,8-13,17-27,35-45H2,1-7H3,(H,148,189)(H,194,195)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,161,182,196)(H,162,183,197)(H,163,184,198)(H,164,185,199)(H,165,186,200)(H,166,187,201)(H,167,188,202)(H3,144,153,157,190)(H3,145,154,158,191)(H3,146,155,159,192)(H3,147,156,160,193)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+/m0/s1 | PDB
UniProtKB/TrEMBL
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| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166698
(2-(1-(4-chlorophenylsulfonyl)-2-methylpropyl)-1,4-...)Show InChI InChI=1S/C16H15ClF2O2S/c1-10(2)16(14-9-12(18)5-8-15(14)19)22(20,21)13-6-3-11(17)4-7-13/h3-10,16H,1-2H3 | PDB
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| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Vasoactive intestinal polypeptide receptor 1
(Rattus norvegicus) | BDBM50365986
(CHEMBL1956427)Show InChI InChI=1S/C22H30O/c1-14(2)19-11-18(22(5,6)7)12-20(21(19)13-23)17-9-8-15(3)16(4)10-17/h8-12,14,23H,13H2,1-7H3 | KEGG
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Bristol-Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulatio... |
Bioorg Med Chem Lett 22: 2287-90 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.082
BindingDB Entry DOI: 10.7270/Q2Q240QR |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166705
(2-(1-Benzenesulfonyl-cyclohexyl)-1,4-difluoro-benz...)Show InChI InChI=1S/C18H18F2O2S/c19-14-9-10-17(20)16(13-14)18(11-5-2-6-12-18)23(21,22)15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12H2 | PDB
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Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50314761
(2-Methylsulfanyl-3-phenylsulfonyl-5,6,7,8-tetrahyd...)Show InChI InChI=1S/C17H17N3O2S2/c1-23-17-15(24(21,22)13-8-3-2-4-9-13)16-18-14-10-6-5-7-12(14)11-20(16)19-17/h2-4,8-9,11H,5-7,10H2,1H3 | PDB
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Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins befor... |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484874
(CHEMBL2012008)Show SMILES Cc1cn([C@H]2C[C@H](OP(C)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C140H167Br4N36O76P11S/c1-55-33-170(134(197)163-117(55)184)91-23-70(246-257(8,204)223-18-14-12-11-13-17-149-133(268)154-62-15-16-63(64(19-62)128(195)196)102-65-20-67(141)109(182)103(143)111(65)245-112-66(102)21-68(142)110(183)104(112)144)83(235-91)43-226-262(211,212)254-77-30-99(178-52-151-106-114(178)156-130(146)160-125(106)192)242-81(77)41-224-259(10,206)248-72-25-93(172-35-57(3)119(186)165-136(172)199)237-85(72)45-228-263(213,214)255-78-31-100(179-53-152-107-115(179)157-131(147)161-126(107)193)243-82(78)42-225-258(9,205)247-71-24-92(171-34-56(2)118(185)164-135(171)198)236-84(71)44-227-261(209,210)250-73-26-94(173-36-58(4)120(187)166-137(173)200)238-86(73)46-230-264(215,216)251-74-27-95(174-37-59(5)121(188)167-138(174)201)239-87(74)47-231-265(217,218)252-75-28-96(175-38-60(6)122(189)168-139(175)202)240-88(75)48-232-266(219,220)253-76-29-97(176-39-61(7)123(190)169-140(176)203)241-89(76)49-233-267(221,222)256-79-32-101(180-54-153-108-116(180)158-132(148)162-127(108)194)244-90(79)50-229-260(207,208)249-69-22-98(234-80(69)40-181)177-51-150-105-113(177)155-129(145)159-124(105)191/h15-16,19-21,33-39,51-54,69-101,181-182H,11-14,17-18,22-32,40-50H2,1-10H3,(H,195,196)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,149,154,268)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H,167,188,201)(H,168,189,202)(H,169,190,203)(H3,145,155,159,191)(H3,146,156,160,192)(H3,147,157,161,193)(H3,148,158,162,194)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,257?,258?,259?/m0/s1 | PDB
UniProtKB/TrEMBL
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484880
(CHEMBL2012010)Show SMILES Cc1cn([C@H]2C[C@H](OP(C)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C140H167Br4N36O76P11S/c1-55-33-170(134(197)163-117(55)184)91-23-70(84(237-91)44-227-262(211,212)251-73-26-94(173-36-58(4)120(187)166-137(173)200)235-81(73)41-224-257(8,204)247-71-24-92(171-34-56(2)118(185)164-135(171)198)238-85(71)45-228-263(213,214)255-78-31-100(179-53-152-107-115(179)157-131(147)161-126(107)193)243-89(78)49-230-261(209,210)249-69-22-98(234-80(69)40-181)177-51-150-105-113(177)155-129(145)159-124(105)191)246-258(9,205)225-42-82-74(27-95(236-82)174-37-59(5)121(188)167-138(174)201)252-265(217,218)232-48-88-76(29-97(241-88)176-39-61(7)123(190)169-140(176)203)253-266(219,220)233-50-90-79(32-101(244-90)180-54-153-108-116(180)158-132(148)162-127(108)194)256-264(215,216)229-46-86-72(25-93(239-86)172-35-57(3)119(186)165-136(172)199)248-259(10,206)226-43-83-77(30-99(242-83)178-52-151-106-114(178)156-130(146)160-125(106)192)254-267(221,222)231-47-87-75(28-96(240-87)175-38-60(6)122(189)168-139(175)202)250-260(207,208)223-18-14-12-11-13-17-149-133(268)154-62-15-16-63(64(19-62)128(195)196)102-65-20-67(141)109(182)103(143)111(65)245-112-66(102)21-68(142)110(183)104(112)144/h15-16,19-21,33-39,51-54,69-101,181-182H,11-14,17-18,22-32,40-50H2,1-10H3,(H,195,196)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,149,154,268)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H,167,188,201)(H,168,189,202)(H,169,190,203)(H3,145,155,159,191)(H3,146,156,160,192)(H3,147,157,161,193)(H3,148,158,162,194)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,257?,258?,259?/m0/s1 | PDB
UniProtKB/TrEMBL
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| PC cid
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| Article
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
Neprilysin
(Homo sapiens (Human)) | BDBM50251742
((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...)Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 | PDB
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Institute of Biomedical Chemistry of Russian Academy of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibitory activity against neutral endopeptidase (NEP) from human blood serum |
J Med Chem 46: 3326-32 (2003)
Article DOI: 10.1021/jm021089h
BindingDB Entry DOI: 10.7270/Q2K07512 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Angiotensin-converting enzyme
(Rattus norvegicus) | BDBM50130714
(1-(3-Mercapto-propionyl)-6-methyl-piperidine-2-car...)Show InChI InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14) | PDB
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Biomedical Chemistry of Russian Academy of Medical Sciences
Curated by ChEMBL
| Assay Description
Inhibitory activity against Angiotensin I converting enzyme (ACE) from rat cortex brain membrane |
J Med Chem 46: 3326-32 (2003)
Article DOI: 10.1021/jm021089h
BindingDB Entry DOI: 10.7270/Q2K07512 |
More data for this
Ligand-Target Pair | |
Vasoactive intestinal polypeptide receptor 1
(Rattus norvegicus) | BDBM50365985
(CHEMBL1956426)Show InChI InChI=1S/C20H25ClO/c1-13(2)17-10-15(20(3,4)5)11-18(19(17)12-22)14-7-6-8-16(21)9-14/h6-11,13,22H,12H2,1-5H3 | KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulatio... |
Bioorg Med Chem Lett 22: 2287-90 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.082
BindingDB Entry DOI: 10.7270/Q2Q240QR |
More data for this
Ligand-Target Pair | |
Gamma-secretase subunit APH-1A/Gamma-secretase subunit APH-1B/Gamma-secretase subunit PEN-2/Nicastrin/Presenilin-1/Presenilin-2
(Homo sapiens (Human)) | BDBM50166708
(5-(4-Chloro-benzenesulfonyl)-5-(2,5-difluoro-pheny...)Show SMILES COC(=O)C1CC(CCC1=O)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C20H17ClF2O5S/c1-28-19(25)15-11-20(9-8-18(15)24,16-10-13(22)4-7-17(16)23)29(26,27)14-5-2-12(21)3-6-14/h2-7,10,15H,8-9,11H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells |
Bioorg Med Chem Lett 15: 2685-8 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.017
BindingDB Entry DOI: 10.7270/Q29G5M9M |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50484854
(CHEMBL2012009)Show SMILES Cc1cn([C@H]2C[C@H](OP(C)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(C)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OCCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4cc(Br)c(O)c(Br)c4oc4c(Br)c(=O)c(Br)cc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(C)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C140H167Br4N36O76P11S/c1-55-33-170(134(197)163-117(55)184)91-23-70(82(236-91)42-225-258(9,205)248-72-25-93(172-35-57(3)119(186)165-136(172)199)238-84(72)44-227-262(211,212)254-77-30-99(178-52-151-106-114(178)156-130(146)160-125(106)192)242-88(77)48-228-261(209,210)249-69-22-98(234-80(69)40-181)177-51-150-105-113(177)155-129(145)159-124(105)191)246-257(8,204)224-41-81-71(24-92(235-81)171-34-56(2)118(185)164-135(171)198)247-259(10,206)226-43-83-73(26-94(237-83)173-36-58(4)120(187)166-137(173)200)251-263(213,214)230-46-86-75(28-96(240-86)175-38-60(6)122(189)168-139(175)202)252-264(215,216)233-50-90-79(32-101(244-90)180-54-153-108-116(180)158-132(148)162-127(108)194)256-267(221,222)231-47-87-76(29-97(241-87)176-39-61(7)123(190)169-140(176)203)253-265(217,218)232-49-89-78(31-100(243-89)179-53-152-107-115(179)157-131(147)161-126(107)193)255-266(219,220)229-45-85-74(27-95(239-85)174-37-59(5)121(188)167-138(174)201)250-260(207,208)223-18-14-12-11-13-17-149-133(268)154-62-15-16-63(64(19-62)128(195)196)102-65-20-67(141)109(182)103(143)111(65)245-112-66(102)21-68(142)110(183)104(112)144/h15-16,19-21,33-39,51-54,69-101,181-182H,11-14,17-18,22-32,40-50H2,1-10H3,(H,195,196)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H2,149,154,268)(H,163,184,197)(H,164,185,198)(H,165,186,199)(H,166,187,200)(H,167,188,201)(H,168,189,202)(H,169,190,203)(H3,145,155,159,191)(H3,146,156,160,192)(H3,147,157,161,193)(H3,148,158,162,194)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,257?,258?,259?/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Lomonosov Moscow State University
Curated by ChEMBL
| Assay Description
Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by ... |
ACS Med Chem Lett 2: 532-7 (2011)
Article DOI: 10.1021/ml200066k
BindingDB Entry DOI: 10.7270/Q2Z03C00 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2B
(Homo sapiens (Human)) | BDBM50314759
(2-(methylthio)-3-(phenylsulfonyl)-7,8-dihydro-6H-c...)Show InChI InChI=1S/C16H15N3O2S2/c1-22-16-14(23(20,21)12-7-3-2-4-8-12)15-17-10-11-6-5-9-13(11)19(15)18-16/h2-4,7-8,10H,5-6,9H2,1H3 | PDB
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| n/a | n/a | 118 | n/a | n/a | n/a | n/a | n/a | n/a |
Chemical Diversity Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5HT2B receptor in HEK293 cells assessed as inhibition of alphaME-5-HT-induced cAMP accumulation pretreated for 15 secs b... |
Bioorg Med Chem Lett 20: 2133-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.046
BindingDB Entry DOI: 10.7270/Q2V40VBK |
More data for this
Ligand-Target Pair | |
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