Found 32 hits with Last Name = 'karubiu' and Initial = 'w' 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 |
|---|
Genome polyprotein
(West Nile virus) | BDBM50030459
(CHEMBL3344321)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:34.38,9.9,wD:31.31,5.4,(16.97,-13.05,;16.9,-11.52,;15.54,-10.81,;15.47,-9.27,;14.11,-8.56,;14.04,-7.02,;12.68,-6.3,;11.38,-7.13,;11.44,-8.67,;10.01,-6.42,;9.94,-4.88,;11.24,-4.05,;11.18,-2.52,;12.48,-1.69,;12.42,-.15,;8.71,-7.24,;7.38,-6.48,;7.37,-4.94,;6.05,-7.25,;4.72,-6.48,;4.71,-4.94,;3.38,-4.17,;2.05,-4.94,;.72,-4.17,;2.05,-6.48,;.72,-7.25,;3.38,-7.25,;15.34,-6.19,;15.28,-4.65,;16.7,-6.9,;18.02,-6.09,;19.38,-6.82,;19.42,-8.36,;20.78,-9.09,;22.1,-8.27,;22.05,-6.73,;20.68,-6,;23.46,-9,;24.77,-8.18,;24.72,-6.65,;26.13,-8.91,)| Show InChI InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Genome polyprotein
(Dengue virus 2) | BDBM50030466
(CHEMBL3361439)Show SMILES NC(=[NH2+])Nc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1 Show InChI InChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)/p+2 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50030461
(CHEMBL3344320)Show SMILES [H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC2=O)C(C)C |r| Show InChI InChI=1S/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46+,47+,48-,49+,50+,51-,52+,53-,56-/m0/s1 | PDB
MMDB
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UniProtKB/SwissProt
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CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030468
(CHEMBL3344306)Show SMILES Cc1cccc(C)c1-n1c2nc(SCc3cc(=O)n4cc(Cl)ccc4n3)n(-c3c(C)cccc3C)c(=O)c2sc1=S |(32.55,-8.78,;33.58,-9.93,;33.1,-11.39,;34.13,-12.54,;35.64,-12.21,;36.11,-10.75,;37.62,-10.43,;35.09,-9.61,;35.56,-8.15,;37.03,-7.67,;38.36,-8.44,;39.7,-7.67,;41.03,-8.44,;41.04,-9.98,;42.37,-10.75,;42.36,-12.28,;43.7,-13.05,;43.7,-14.59,;45.03,-12.28,;46.37,-13.04,;47.71,-12.26,;49.04,-13.03,;47.69,-10.71,;46.35,-9.95,;45.02,-10.73,;43.69,-9.97,;39.69,-6.12,;41.02,-5.35,;41.01,-3.82,;39.67,-3.05,;42.33,-3.04,;43.68,-3.8,;43.68,-5.34,;42.35,-6.12,;42.36,-7.66,;38.36,-5.36,;38.35,-3.82,;37.03,-6.13,;35.57,-5.66,;34.66,-6.9,;33.12,-6.9,)| Show InChI InChI=1S/C30H24ClN5O2S3/c1-16-7-5-8-17(2)24(16)35-27-26(41-30(35)39)28(38)36(25-18(3)9-6-10-19(25)4)29(33-27)40-15-21-13-23(37)34-14-20(31)11-12-22(34)32-21/h5-14H,15H2,1-4H3 | PDB
UniProtKB/TrEMBL
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PubMed
| 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030473
(CHEMBL3344304)Show SMILES CCN(CC)CCn1c(NC(=O)c2ccc(Cn3nc(C#N)c(Cl)c3C)o2)nc2ccccc12 Show InChI InChI=1S/C24H26ClN7O2/c1-4-30(5-2)12-13-31-20-9-7-6-8-18(20)27-24(31)28-23(33)21-11-10-17(34-21)15-32-16(3)22(25)19(14-26)29-32/h6-11H,4-5,12-13,15H2,1-3H3,(H,27,28,33) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
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
UniProtKB/TrEMBL
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GoogleScholar
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| CHEMBL
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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 |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-1 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
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
UniProtKB/TrEMBL
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 |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030471
(CHEMBL3344305)Show SMILES CC(=O)N1N=C(OC1c1ccc(cc1)C(O)=O)c1cc(nc2ccccc12)-c1ccccc1 |c:4| Show InChI InChI=1S/C26H19N3O4/c1-16(30)29-25(18-11-13-19(14-12-18)26(31)32)33-24(28-29)21-15-23(17-7-3-2-4-8-17)27-22-10-6-5-9-20(21)22/h2-15,25H,1H3,(H,31,32) | PDB
UniProtKB/TrEMBL
B.MOAD
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| 4.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
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
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.12E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-4 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
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
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.44E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-3 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030463
(CHEMBL3361440)Show InChI InChI=1S/C15H12N4O2/c16-9-10-1-7-13(8-2-10)21-14(20)11-3-5-12(6-4-11)19-15(17)18/h1-8H,(H4,17,18,19)/p+1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.11E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50030457
(CHEMBL3344314)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C22H42N8O5/c23-11-3-1-6-15(28-18(31)14-9-10-14)19(32)29-16(7-2-4-12-24)20(33)30-17(21(34)35)8-5-13-27-22(25)26/h14-17H,1-13,23-24H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27)/t15-,16-,17-/m0/s1 | PDB
MMDB
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UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50030458
(CHEMBL3344313)Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C25H42N8O5/c26-14-6-4-11-18(31-21(34)17-9-2-1-3-10-17)22(35)32-19(12-5-7-15-27)23(36)33-20(24(37)38)13-8-16-30-25(28)29/h1-3,9-10,18-20H,4-8,11-16,26-27H2,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H4,28,29,30)/t18-,19-,20-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 420 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50241035
(1-[(1R,2R,4S,5S)-5-carbamimidamido-2,4-bis(2,4-dic...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6@@H]-1-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H](-[#6]-[#6@H]1-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7])-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7] |r| Show InChI InChI=1S/C24H38N18O2/c25-19(26)37-9-1-3-15(11(5-9)39-21(29)30)43-17-8-18(14(42-24(35)36)7-13(17)41-23(33)34)44-16-4-2-10(38-20(27)28)6-12(16)40-22(31)32/h1-6,13-14,17-18H,7-8H2,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)(H4,35,36,42)/t13-,14+,17-,18+ | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50241035
(1-[(1R,2R,4S,5S)-5-carbamimidamido-2,4-bis(2,4-dic...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6@@H]-1-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H](-[#6]-[#6@H]1-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7])-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7] |r| Show InChI InChI=1S/C24H38N18O2/c25-19(26)37-9-1-3-15(11(5-9)39-21(29)30)43-17-8-18(14(42-24(35)36)7-13(17)41-23(33)34)44-16-4-2-10(38-20(27)28)6-12(16)40-22(31)32/h1-6,13-14,17-18H,7-8H2,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)(H4,35,36,42)/t13-,14+,17-,18+ | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-4 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50241035
(1-[(1R,2R,4S,5S)-5-carbamimidamido-2,4-bis(2,4-dic...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6@@H]-1-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H](-[#6]-[#6@H]1-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7])-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7] |r| Show InChI InChI=1S/C24H38N18O2/c25-19(26)37-9-1-3-15(11(5-9)39-21(29)30)43-17-8-18(14(42-24(35)36)7-13(17)41-23(33)34)44-16-4-2-10(38-20(27)28)6-12(16)40-22(31)32/h1-6,13-14,17-18H,7-8H2,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)(H4,35,36,42)/t13-,14+,17-,18+ | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-1 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50241035
(1-[(1R,2R,4S,5S)-5-carbamimidamido-2,4-bis(2,4-dic...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6@@H]-1-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H](-[#6]-[#6@H]1-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7])-[#8]-c1ccc(cc1\[#7]=[#6](\[#7])-[#7])\[#7]=[#6](\[#7])-[#7] |r| Show InChI InChI=1S/C24H38N18O2/c25-19(26)37-9-1-3-15(11(5-9)39-21(29)30)43-17-8-18(14(42-24(35)36)7-13(17)41-23(33)34)44-16-4-2-10(38-20(27)28)6-12(16)40-22(31)32/h1-6,13-14,17-18H,7-8H2,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)(H4,35,36,42)/t13-,14+,17-,18+ | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-3 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50030455
(CHEMBL3344316)Show SMILES Oc1c(ccc2cccnc12)C(Nc1nccs1)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C26H21N3O2S/c30-25-22(12-11-19-9-5-13-27-24(19)25)23(29-26-28-14-15-32-26)20-8-4-10-21(16-20)31-17-18-6-2-1-3-7-18/h1-16,23,30H,17H2,(H,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50030456
(CHEMBL3344319)Show SMILES CCCSc1nnc(s1)N1C(C(C(=O)c2ccc(Cl)cc2)=C(O)C1=O)c1ccc(Cl)cc1 |t:22| Show InChI InChI=1S/C22H17Cl2N3O3S2/c1-2-11-31-22-26-25-21(32-22)27-17(12-3-7-14(23)8-4-12)16(19(29)20(27)30)18(28)13-5-9-15(24)10-6-13/h3-10,17,29H,2,11H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50030462
(CHEMBL3344317)Show SMILES CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(-c5ccccc5)n4C)cc3s2)cc1 Show InChI InChI=1S/C28H26N6O2S3/c1-3-18-9-11-20(12-10-18)29-25(36)17-38-28-31-22-14-13-21(15-23(22)39-28)30-24(35)16-37-27-33-32-26(34(27)2)19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,29,36)(H,30,35) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030472
(CHEMBL2312794)Show SMILES COc1ccc(cc1)-c1nnc(o1)C(Cc1ccccc1)n1sc2ccccc2c1=O Show InChI InChI=1S/C24H19N3O3S/c1-29-18-13-11-17(12-14-18)22-25-26-23(30-22)20(15-16-7-3-2-4-8-16)27-24(28)19-9-5-6-10-21(19)31-27/h2-14,20H,15H2,1H3 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030468
(CHEMBL3344306)Show SMILES Cc1cccc(C)c1-n1c2nc(SCc3cc(=O)n4cc(Cl)ccc4n3)n(-c3c(C)cccc3C)c(=O)c2sc1=S |(32.55,-8.78,;33.58,-9.93,;33.1,-11.39,;34.13,-12.54,;35.64,-12.21,;36.11,-10.75,;37.62,-10.43,;35.09,-9.61,;35.56,-8.15,;37.03,-7.67,;38.36,-8.44,;39.7,-7.67,;41.03,-8.44,;41.04,-9.98,;42.37,-10.75,;42.36,-12.28,;43.7,-13.05,;43.7,-14.59,;45.03,-12.28,;46.37,-13.04,;47.71,-12.26,;49.04,-13.03,;47.69,-10.71,;46.35,-9.95,;45.02,-10.73,;43.69,-9.97,;39.69,-6.12,;41.02,-5.35,;41.01,-3.82,;39.67,-3.05,;42.33,-3.04,;43.68,-3.8,;43.68,-5.34,;42.35,-6.12,;42.36,-7.66,;38.36,-5.36,;38.35,-3.82,;37.03,-6.13,;35.57,-5.66,;34.66,-6.9,;33.12,-6.9,)| Show InChI InChI=1S/C30H24ClN5O2S3/c1-16-7-5-8-17(2)24(16)35-27-26(41-30(35)39)28(38)36(25-18(3)9-6-10-19(25)4)29(33-27)40-15-21-13-23(37)34-14-20(31)11-12-22(34)32-21/h5-14H,15H2,1-4H3 | PDB
UniProtKB/TrEMBL
B.MOAD
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| Purchase
CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50030460
(CHEMBL3344318)Show SMILES Cc1ccc2NC(c3ccc(Cl)cc3)[n+]3[nH]c(SCc4ccccc4)nc(=O)c3-c2c1 Show InChI InChI=1S/C24H19ClN4OS/c1-15-7-12-20-19(13-15)21-23(30)27-24(31-14-16-5-3-2-4-6-16)28-29(21)22(26-20)17-8-10-18(25)11-9-17/h2-13,22H,14H2,1H3,(H,27,28,30)/p+1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.41E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030466
(CHEMBL3361439)Show SMILES NC(=[NH2+])Nc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1 Show InChI InChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)/p+2 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030465
(CHEMBL1255949)Show SMILES [H][C@]12CSSC[C@]([H])(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C88H147N37O19S4/c1-44(2)34-56(117-70(132)52(20-12-30-105-85(95)96)113-64(128)38-109-63(127)37-110-69(131)50(89)18-10-28-103-83(91)92)74(136)120-60-41-146-148-43-62(80(142)124-66(45(3)4)81(143)111-39-65(129)112-51(68(90)130)19-11-29-104-84(93)94)123-82(144)67(46(5)6)125-79(141)61-42-147-145-40-59(121-76(138)58(119-78(60)140)36-48-24-26-49(126)27-25-48)77(139)116-54(22-14-32-107-87(99)100)72(134)114-53(21-13-31-106-86(97)98)71(133)115-55(23-15-33-108-88(101)102)73(135)118-57(75(137)122-61)35-47-16-8-7-9-17-47/h7-9,16-17,24-27,44-46,50-62,66-67,126H,10-15,18-23,28-43,89H2,1-6H3,(H2,90,130)(H,109,127)(H,110,131)(H,111,143)(H,112,129)(H,113,128)(H,114,134)(H,115,133)(H,116,139)(H,117,132)(H,118,135)(H,119,140)(H,120,136)(H,121,138)(H,122,137)(H,123,144)(H,124,142)(H,125,141)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.17E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030471
(CHEMBL3344305)Show SMILES CC(=O)N1N=C(OC1c1ccc(cc1)C(O)=O)c1cc(nc2ccccc12)-c1ccccc1 |c:4| Show InChI InChI=1S/C26H19N3O4/c1-16(30)29-25(18-11-13-19(14-12-18)26(31)32)33-24(28-29)21-15-23(17-7-3-2-4-8-17)27-22-10-6-5-9-20(21)22/h2-15,25H,1H3,(H,31,32) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
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| Purchase
CHEMBL
PC cid
PC sid
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Similars
| Article
PubMed
| n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030467
(CHEMBL539922)Show SMILES [#6]-c1ccc(cc1)-[#6](-[#7]\[#7]=[#6](\[#7])-[#7])-[#15](-[#8])=O Show InChI InChI=1S/C9H15N4O2P/c1-6-2-4-7(5-3-6)8(16(14)15)12-13-9(10)11/h2-5,8,12,16H,1H3,(H,14,15)(H4,10,11,13) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030473
(CHEMBL3344304)Show SMILES CCN(CC)CCn1c(NC(=O)c2ccc(Cn3nc(C#N)c(Cl)c3C)o2)nc2ccccc12 Show InChI InChI=1S/C24H26ClN7O2/c1-4-30(5-2)12-13-31-20-9-7-6-8-18(20)27-24(31)28-23(33)21-11-10-17(34-21)15-32-16(3)22(25)19(14-26)29-32/h6-11H,4-5,12-13,15H2,1-3H3,(H,27,28,33) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.56E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030463
(CHEMBL3361440)Show InChI InChI=1S/C15H12N4O2/c16-9-10-1-7-13(8-2-10)21-14(20)11-3-5-12(6-4-11)19-15(17)18/h1-8H,(H4,17,18,19)/p+1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.79E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030470
(CHEMBL3352908)Show InChI InChI=1S/C17H11N3O2/c21-15-9-17(11-4-2-1-3-5-11)22-16-7-6-12(8-13(15)16)14-10-18-20-19-14/h1-10H,(H,18,19,20) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(West Nile virus) | BDBM50292332
(2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...)Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of West Nile virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Dengue virus 2) | BDBM50030469
(CHEMBL3352909)Show InChI InChI=1S/C19H21NO2/c1-12-9-13(2)19-16(21)11-17(22-18(19)10-12)14-5-7-15(8-6-14)20(3)4/h5-10,17H,11H2,1-4H3 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.21E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of dengue virus NS2B-NS3 protease |
Eur J Med Chem 87: 677-702 (2014)
Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C |
More data for this
Ligand-Target Pair | |
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