Found 823 hits with Last Name = 'klein' and Initial = 'cd' 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 |
|---|
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50200170
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r| Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1 | PDB
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| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM21281
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 | PDB
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| PDB
Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202519
(CHEMBL3909238)Show SMILES CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2CCCCc12 |THB:15:14:11:17.16.18,15:16:13.14.19:11,18:16:13:19.10.11,18:10:13:17.15.16| Show InChI InChI=1S/C22H29NO3S/c1-2-26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(8-13)12-22/h13-15H,2-12H2,1H3,(H,23,25) | PDB
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| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202521
(CHEMBL3962080)Show SMILES CCc1c(cc(C)n1-c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:20:21:18.19.24:25,THB:20:19:25:26.21.22,22:21:18:24.23.25,22:23:18:26.20.21| Show InChI InChI=1S/C25H30N2O2/c1-18-16-21(25(29)19-8-3-2-4-9-19)12-13-22(18)26-24(28)17-20-10-7-15-27-14-6-5-11-23(20)27/h2-4,8-9,12-13,16,20,23H,5-7,10-11,14-15,17H2,1H3,(H,26,28)/t20-,23+/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202511
(CHEMBL3982062)Show SMILES Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1 |TLB:10:11:8.9.14:15,THB:10:9:15:16.11.12,12:11:8:14.13.15,12:13:8:16.10.11| Show InChI InChI=1S/C23H28N2O/c1-15-8-21(16(2)25(15)20-6-4-3-5-7-20)22(26)24-23-12-17-9-18(13-23)11-19(10-17)14-23/h3-8,17-19H,9-14H2,1-2H3,(H,24,26) | PDB
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| CHEMBL
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PC sid
UniChem
| Article
PubMed
| 7.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM21281
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r| Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 | PDB
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| Article
PubMed
| 9.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202514
(CHEMBL3930225)Show SMILES CCOC(=O)c1c(NC(=O)c2cccc3ccccc23)sc2CCCCc12 Show InChI InChI=1S/C22H21NO3S/c1-2-26-22(25)19-17-11-5-6-13-18(17)27-21(19)23-20(24)16-12-7-9-14-8-3-4-10-15(14)16/h3-4,7-10,12H,2,5-6,11,13H2,1H3,(H,23,24) | PDB
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PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202523
(CHEMBL3981080)Show SMILES CCc1c(cc(C)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C24H22N2O/c1-3-23-21(16-17(2)26(23)19-12-5-4-6-13-19)24(27)25-22-15-9-11-18-10-7-8-14-20(18)22/h4-16H,3H2,1-2H3,(H,25,27) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202539
(CHEMBL3953330)Show SMILES CCc1c(cc(C)n1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1 Show InChI InChI=1S/C24H22N2O/c1-3-23-22(15-17(2)26(23)21-11-5-4-6-12-21)24(27)25-20-14-13-18-9-7-8-10-19(18)16-20/h4-16H,3H2,1-2H3,(H,25,27) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202515
(CHEMBL3921132)Show InChI InChI=1S/C23H20N2O/c1-16-14-22(17(2)25(16)21-10-4-3-5-11-21)23(26)24-20-13-12-18-8-6-7-9-19(18)15-20/h3-15H,1-2H3,(H,24,26) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202520
(CHEMBL3892329)Show SMILES CCOC(=O)c1cc(sc1NC(=O)c1cccc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C24H19NO3S/c1-2-28-24(27)20-15-21(17-10-4-3-5-11-17)29-23(20)25-22(26)19-14-8-12-16-9-6-7-13-18(16)19/h3-15H,2H2,1H3,(H,25,26) | PDB
Reactome pathway
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PC sid
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| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202543
(CHEMBL3963856)Show InChI InChI=1S/C23H20N2O/c1-16-15-21(17(2)25(16)19-11-4-3-5-12-19)23(26)24-22-14-8-10-18-9-6-7-13-20(18)22/h3-15H,1-2H3,(H,24,26) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202522
(CHEMBL3910349)Show InChI InChI=1S/C20H23NO3S/c1-2-24-20(23)18-15-10-6-7-11-16(15)25-19(18)21-17(22)13-12-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,21,22) | PDB
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PC sid
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| Article
PubMed
| 112 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50200170
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r| Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 117 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202510
(CHEMBL3968899)Show InChI InChI=1S/C19H24N2O/c1-14-13-18(19(22)20-16-9-5-3-6-10-16)15(2)21(14)17-11-7-4-8-12-17/h4,7-8,11-13,16H,3,5-6,9-10H2,1-2H3,(H,20,22) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 168 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus) | BDBM50470562
(CHEMBL1230055)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12)C(O)=O |r| Show InChI InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal GST tagged recombinant Dengue virus 3 2'-O methyltransferase expressed in Escherichia coli BL21 cells by scintillation count... |
J Med Chem 59: 5622-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01653
BindingDB Entry DOI: 10.7270/Q2FX7F00 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202541
(CHEMBL3906742)Show InChI InChI=1S/C20H26N2O/c1-3-19-18(20(23)21-16-10-6-4-7-11-16)14-15(2)22(19)17-12-8-5-9-13-17/h5,8-9,12-14,16H,3-4,6-7,10-11H2,1-2H3,(H,21,23) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 171 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202515
(CHEMBL3921132)Show InChI InChI=1S/C23H20N2O/c1-16-14-22(17(2)25(16)21-10-4-3-5-11-21)23(26)24-20-13-12-18-8-6-7-9-19(18)15-20/h3-15H,1-2H3,(H,24,26) | PDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 281 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202543
(CHEMBL3963856)Show InChI InChI=1S/C23H20N2O/c1-16-15-21(17(2)25(16)19-11-4-3-5-12-19)23(26)24-22-14-8-10-18-9-6-7-13-20(18)22/h3-15H,1-2H3,(H,24,26) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 317 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 3
(Zika virus) | BDBM50508772
(CHEMBL4452943)Show SMILES COc1ccc(C[C@@H]2N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@H](CCCCN)NC2=O)C(N)=O)cc1 |r| Show InChI InChI=1S/C96H135N17O19S/c1-108-78(53-61-22-12-11-13-23-61)88(120)106-75(27-17-21-51-100)93(125)113(6)83(58-114)96(128)111(4)81(56-65-34-44-70(131-9)45-35-65)90(122)105-74(26-16-20-50-99)92(124)112(5)82(57-66-36-46-71(132-10)47-37-66)95(127)110(3)80(55-64-32-42-69(130-8)43-33-64)87(119)103-72(24-14-18-48-97)86(118)107-77(85(101)117)59-133-60-84(116)102-76(52-62-28-38-67(115)39-29-62)94(126)109(2)79(54-63-30-40-68(129-7)41-31-63)89(121)104-73(91(108)123)25-15-19-49-98/h11-13,22-23,28-47,72-83,114-115H,14-21,24-27,48-60,97-100H2,1-10H3,(H2,101,117)(H,102,116)(H,103,119)(H,104,121)(H,105,122)(H,106,120)(H,107,118)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Australian National University
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-... |
ACS Med Chem Lett 10: 168-174 (2019)
Article DOI: 10.1021/acsmedchemlett.8b00535
BindingDB Entry DOI: 10.7270/Q2N019TC |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50542823
(CHEMBL4633312)Show SMILES OC(=O)C(F)(F)F.NC(=N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(cc2)-c2ccccc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1 |r| Show InChI InChI=1S/C37H33Cl2N5O3.C2HF3O2/c38-32-7-4-8-33(39)31(32)23-47-30-19-15-28(16-20-30)35(36(46)42-22-25-11-17-29(18-12-25)43-37(40)41)44-34(45)21-24-9-13-27(14-10-24)26-5-2-1-3-6-26;3-2(4,5)1(6)7/h1-20,35H,21-23H2,(H,42,46)(H,44,45)(H4,40,41,43);(H,6,7)/t35-;/m0./s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Ty... |
J Med Chem 63: 8179-8197 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00413
BindingDB Entry DOI: 10.7270/Q26H4N01 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202523
(CHEMBL3981080)Show SMILES CCc1c(cc(C)n1-c1ccccc1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C24H22N2O/c1-3-23-21(16-17(2)26(23)19-12-5-4-6-13-19)24(27)25-22-15-9-11-18-10-7-8-14-20(18)22/h4-16H,3H2,1-2H3,(H,25,27) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 505 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202511
(CHEMBL3982062)Show SMILES Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1 |TLB:10:11:8.9.14:15,THB:10:9:15:16.11.12,12:11:8:14.13.15,12:13:8:16.10.11| Show InChI InChI=1S/C23H28N2O/c1-15-8-21(16(2)25(15)20-6-4-3-5-7-20)22(26)24-23-12-17-9-18(13-23)11-19(10-17)14-23/h3-8,17-19H,9-14H2,1-2H3,(H,24,26) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 518 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202540
(CHEMBL3897733)Show InChI InChI=1S/C22H24N2O/c1-4-21-20(15-16(2)24(21)19-13-9-6-10-14-19)22(25)23-17(3)18-11-7-5-8-12-18/h5-15,17H,4H2,1-3H3,(H,23,25) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202529
(CHEMBL3965599)Show InChI InChI=1S/C21H22N2O/c1-15-14-20(17(3)23(15)19-12-8-5-9-13-19)21(24)22-16(2)18-10-6-4-7-11-18/h4-14,16H,1-3H3,(H,22,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 546 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202516
(CHEMBL3893062)Show InChI InChI=1S/C21H22N2O/c1-16-15-20(17(2)23(16)19-11-7-4-8-12-19)21(24)22-14-13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3,(H,22,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 584 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202539
(CHEMBL3953330)Show SMILES CCc1c(cc(C)n1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1 Show InChI InChI=1S/C24H22N2O/c1-3-23-22(15-17(2)26(23)21-11-5-4-6-12-21)24(27)25-20-14-13-18-9-7-8-10-19(18)16-20/h4-16H,3H2,1-2H3,(H,25,27) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 633 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202533
(CHEMBL3935661)Show InChI InChI=1S/C22H24N2O/c1-3-21-20(16-17(2)24(21)19-12-8-5-9-13-19)22(25)23-15-14-18-10-6-4-7-11-18/h4-13,16H,3,14-15H2,1-2H3,(H,23,25) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 718 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50179360
(CHEMBL3040216)Show SMILES CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11| Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40- | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 750 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of Dengue virus 3 NS3 helicase |
J Med Chem 59: 5622-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01653
BindingDB Entry DOI: 10.7270/Q2FX7F00 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50179360
(CHEMBL3040216)Show SMILES CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |c:4,13,24,26,34,36,45,72,t:1,11| Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-11,15-16,20-24H,12-14,17-19H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-31+,53-32+,54-37+,55-38+,56-39-,57-40- | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 750 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of Dengue virus 4 NS3 helicase |
J Med Chem 59: 5622-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01653
BindingDB Entry DOI: 10.7270/Q2FX7F00 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202542
(CHEMBL3984867)Show SMILES CCOC(=O)c1c(NS(=O)(=O)c2cccc3ccccc23)sc2CCCCc12 Show InChI InChI=1S/C21H21NO4S2/c1-2-26-21(23)19-16-11-5-6-12-17(16)27-20(19)22-28(24,25)18-13-7-9-14-8-3-4-10-15(14)18/h3-4,7-10,13,22H,2,5-6,11-12H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 3
(Zika virus) | BDBM50508769
(CHEMBL4483351)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC1=O)C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C |r| Show InChI InChI=1S/C77H113N17O18S/c1-12-41(7)63-75(109)89-57(66(81)100)37-113-38-61(99)83-53(31-44-21-25-47(96)26-22-44)68(102)85-54(33-46-36-82-50-19-15-14-18-49(46)50)69(103)84-51(20-16-17-29-78)67(101)92-64(42(8)13-2)77(111)94(10)58(32-45-23-27-48(112-11)28-24-45)73(107)86-55(34-59(79)97)72(106)93-65(43(9)95)76(110)87-52(30-39(3)4)70(104)90-62(40(5)6)74(108)88-56(35-60(80)98)71(105)91-63/h14-15,18-19,21-28,36,39-43,51-58,62-65,82,95-96H,12-13,16-17,20,29-35,37-38,78H2,1-11H3,(H2,79,97)(H2,80,98)(H2,81,100)(H,83,99)(H,84,103)(H,85,102)(H,86,107)(H,87,110)(H,88,108)(H,89,109)(H,90,104)(H,91,105)(H,92,101)(H,93,106)/t41-,42-,43+,51-,52-,53-,54-,55-,56-,57-,58-,62-,63-,64-,65-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Australian National University
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-... |
ACS Med Chem Lett 10: 168-174 (2019)
Article DOI: 10.1021/acsmedchemlett.8b00535
BindingDB Entry DOI: 10.7270/Q2N019TC |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50109138
(CHEMBL3601351)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r| Show InChI InChI=1S/C38H51N9O6S/c39-20-8-7-14-28(35(51)46-31(32(40)48)26-12-5-2-6-13-26)45-34(50)29(15-9-21-43-37(41)42)44-33(49)27-18-16-24(17-19-27)22-30-36(52)47(38(53)54-30)23-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,22,25,28-29,31H,1,3-4,7-11,14-15,20-21,23,39H2,(H2,40,48)(H,44,49)(H,45,50)(H,46,51)(H4,41,42,43)/b30-22-/t28-,29-,31-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate p... |
Bioorg Med Chem 23: 5748-55 (2015)
Article DOI: 10.1016/j.bmc.2015.07.012
BindingDB Entry DOI: 10.7270/Q25B048V |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50542823
(CHEMBL4633312)Show SMILES OC(=O)C(F)(F)F.NC(=N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(cc2)-c2ccccc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1 |r| Show InChI InChI=1S/C37H33Cl2N5O3.C2HF3O2/c38-32-7-4-8-33(39)31(32)23-47-30-19-15-28(16-20-30)35(36(46)42-22-25-11-17-29(18-12-25)43-37(40)41)44-34(45)21-24-9-13-27(14-10-24)26-5-2-1-3-6-26;3-2(4,5)1(6)7/h1-20,35H,21-23H2,(H,42,46)(H,44,45)(H4,40,41,43);(H,6,7)/t35-;/m0./s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as... |
J Med Chem 63: 8179-8197 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00413
BindingDB Entry DOI: 10.7270/Q26H4N01 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202519
(CHEMBL3909238)Show SMILES CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2CCCCc12 |THB:15:14:11:17.16.18,15:16:13.14.19:11,18:16:13:19.10.11,18:10:13:17.15.16| Show InChI InChI=1S/C22H29NO3S/c1-2-26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(8-13)12-22/h13-15H,2-12H2,1H3,(H,23,25) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202521
(CHEMBL3962080)Show SMILES CCc1c(cc(C)n1-c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:20:21:18.19.24:25,THB:20:19:25:26.21.22,22:21:18:24.23.25,22:23:18:26.20.21| Show InChI InChI=1S/C25H30N2O2/c1-18-16-21(25(29)19-8-3-2-4-9-19)12-13-22(18)26-24(28)17-20-10-7-15-27-14-6-5-11-23(20)27/h2-4,8-9,12-13,16,20,23H,5-7,10-11,14-15,17H2,1H3,(H,26,28)/t20-,23+/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50109138
(CHEMBL3601351)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r| Show InChI InChI=1S/C38H51N9O6S/c39-20-8-7-14-28(35(51)46-31(32(40)48)26-12-5-2-6-13-26)45-34(50)29(15-9-21-43-37(41)42)44-33(49)27-18-16-24(17-19-27)22-30-36(52)47(38(53)54-30)23-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,22,25,28-29,31H,1,3-4,7-11,14-15,20-21,23,39H2,(H2,40,48)(H,44,49)(H,45,50)(H,46,51)(H4,41,42,43)/b30-22-/t28-,29-,31-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Competitive inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as... |
Bioorg Med Chem 23: 5748-55 (2015)
Article DOI: 10.1016/j.bmc.2015.07.012
BindingDB Entry DOI: 10.7270/Q25B048V |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202514
(CHEMBL3930225)Show SMILES CCOC(=O)c1c(NC(=O)c2cccc3ccccc23)sc2CCCCc12 Show InChI InChI=1S/C22H21NO3S/c1-2-26-22(25)19-17-11-5-6-13-18(17)27-21(19)23-20(24)16-12-7-9-14-8-3-4-10-15(14)16/h3-4,7-10,12H,2,5-6,11,13H2,1H3,(H,23,24) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.37E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202536
(CHEMBL3943735)Show SMILES CCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2CCCCc12 Show InChI InChI=1S/C22H21NO3S/c1-2-26-22(25)19-17-9-5-6-10-18(17)27-21(19)23-20(24)16-12-11-14-7-3-4-8-15(14)13-16/h3-4,7-8,11-13H,2,5-6,9-10H2,1H3,(H,23,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.79E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50202524
(CHEMBL1991218)Show InChI InChI=1S/C17H19NO4S2/c1-2-22-17(19)15-13-10-6-7-11-14(13)23-16(15)18-24(20,21)12-8-4-3-5-9-12/h3-5,8-9,18H,2,6-7,10-11H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.99E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 3
(Zika virus) | BDBM50508771
(CHEMBL4555617)Show SMILES COc1ccc(C[C@@H]2N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(N)=O)[C@@H](C)O)cc1 |r| Show InChI InChI=1S/C89H106N14O20S/c1-50(2)39-64-79(112)98-71(45-57-24-34-62(108)35-25-57)89(122)103-38-12-17-73(103)85(118)99-70(44-56-22-32-61(107)33-23-56)88(121)102(4)74(46-58-26-36-63(123-5)37-27-58)86(119)96-68(41-53-15-10-7-11-16-53)82(115)100-72(78(91)111)48-124-49-76(110)92-65(42-54-18-28-59(105)29-19-54)84(117)101-77(51(3)104)87(120)97-69(47-75(90)109)83(116)95-66(40-52-13-8-6-9-14-52)81(114)94-67(80(113)93-64)43-55-20-30-60(106)31-21-55/h6-11,13-16,18-37,50-51,64-74,77,104-108H,12,17,38-49H2,1-5H3,(H2,90,109)(H2,91,111)(H,92,110)(H,93,113)(H,94,114)(H,95,116)(H,96,119)(H,97,120)(H,98,112)(H,99,118)(H,100,115)(H,101,117)/t51-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,77+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Australian National University
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-... |
ACS Med Chem Lett 10: 168-174 (2019)
Article DOI: 10.1021/acsmedchemlett.8b00535
BindingDB Entry DOI: 10.7270/Q2N019TC |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202529
(CHEMBL3965599)Show InChI InChI=1S/C21H22N2O/c1-15-14-20(17(3)23(15)19-12-8-5-9-13-19)21(24)22-16(2)18-10-6-4-7-11-18/h4-14,16H,1-3H3,(H,22,24) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 3
(Zika virus) | BDBM50508774
(CHEMBL4538618)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H](NC1=O)[C@@H](C)CC)C(N)=O |r| Show InChI InChI=1S/C79H112N16O19S/c1-11-43(5)66-77(111)93-67(44(6)12-2)79(113)95(9)62(37-49-22-30-53(114-10)31-23-49)76(110)88-56(35-47-18-26-51(97)27-19-47)72(106)87-57(38-63(81)99)73(107)86-54(15-13-14-32-80)70(104)90-59(36-48-20-28-52(98)29-21-48)78(112)94(8)61(33-42(3)4)75(109)89-58(39-64(82)100)74(108)91-60(68(83)102)40-115-41-65(101)85-55(34-46-16-24-50(96)25-17-46)71(105)84-45(7)69(103)92-66/h16-31,42-45,54-62,66-67,96-98H,11-15,32-41,80H2,1-10H3,(H2,81,99)(H2,82,100)(H2,83,102)(H,84,105)(H,85,101)(H,86,107)(H,87,106)(H,88,110)(H,89,109)(H,90,104)(H,91,108)(H,92,103)(H,93,111)/t43-,44-,45-,54-,55+,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Australian National University
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-... |
ACS Med Chem Lett 10: 168-174 (2019)
Article DOI: 10.1021/acsmedchemlett.8b00535
BindingDB Entry DOI: 10.7270/Q2N019TC |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50567933
(CHEMBL4855476)Show SMILES NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)C(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc2)c1 |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02042
BindingDB Entry DOI: 10.7270/Q2280CDX |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202540
(CHEMBL3897733)Show InChI InChI=1S/C22H24N2O/c1-4-21-20(15-16(2)24(21)19-13-9-6-10-14-19)22(25)23-17(3)18-11-7-5-8-12-18/h5-15,17H,4H2,1-3H3,(H,23,25) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.74E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50542797
(CHEMBL4640386)Show SMILES OC(=O)C(F)(F)F.CCCCCC(=O)N[C@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccccc2)cc1 |r| Show InChI InChI=1S/C29H35N3O3.C2HF3O2/c1-2-3-5-10-27(33)32-28(29(34)31-20-23-13-11-22(19-30)12-14-23)25-15-17-26(18-16-25)35-21-24-8-6-4-7-9-24;3-2(4,5)1(6)7/h4,6-9,11-18,28H,2-3,5,10,19-21,30H2,1H3,(H,31,34)(H,32,33);(H,6,7)/t28-;/m0./s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Ty... |
J Med Chem 63: 8179-8197 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00413
BindingDB Entry DOI: 10.7270/Q26H4N01 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50567939
(CHEMBL4853944)Show SMILES NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(cc2)-c2ccc(Cl)cc2)c2ccc(OCc3ccccc3)cc2)c1 |r| | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02042
BindingDB Entry DOI: 10.7270/Q2280CDX |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030464
(CHEMBL3344310)Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI InChI=1S/C34H37N7O5S/c35-25(14-20-16-37-26-7-3-1-5-23(20)26)32(44)40-29(13-19-9-11-22(42)12-10-19)33(45)41-30(18-47)34(46)39-28(31(36)43)15-21-17-38-27-8-4-2-6-24(21)27/h1-12,16-17,25,28-30,37-38,42,47H,13-15,18,35H2,(H2,36,43)(H,39,46)(H,40,44)(H,41,45)/t25-,28-,29-,30-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Inhibition of Dengue virus 1 NS2B-NS3 protease expressed in Escherichia coli using Abz-RRRRSAG-nY-NH2 as substrate preincubated for 20 mins followed ... |
J Med Chem 59: 5622-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01653
BindingDB Entry DOI: 10.7270/Q2FX7F00 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50202541
(CHEMBL3906742)Show InChI InChI=1S/C20H26N2O/c1-3-19-18(20(23)21-16-10-6-4-7-11-16)14-15(2)22(19)17-12-8-5-9-13-17/h5,8-9,12-14,16H,3-4,6-7,10-11H2,1-2H3,(H,21,23) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.57E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
German University in Cairo
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay |
Eur J Med Chem 122: 619-634 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.012
BindingDB Entry DOI: 10.7270/Q2057HX9 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030464
(CHEMBL3344310)Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI InChI=1S/C34H37N7O5S/c35-25(14-20-16-37-26-7-3-1-5-23(20)26)32(44)40-29(13-19-9-11-22(42)12-10-19)33(45)41-30(18-47)34(46)39-28(31(36)43)15-21-17-38-27-8-4-2-6-24(21)27/h1-12,16-17,25,28-30,37-38,42,47H,13-15,18,35H2,(H2,36,43)(H,39,46)(H,40,44)(H,41,45)/t25-,28-,29-,30-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heidelberg University
Curated by ChEMBL
| Assay Description
Inhibition of Dengue virus 2 NS2B-NS3 protease expressed in Escherichia coli using Abz-RRRRSAG-nY-NH2 as substrate preincubated for 20 mins followed ... |
J Med Chem 59: 5622-49 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01653
BindingDB Entry DOI: 10.7270/Q2FX7F00 |
More data for this
Ligand-Target Pair | |
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