lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)Nc2cc(C(=O)N3CCNC(=O)C3)ccn2)cc(C2CC2)n1C
InChIKey: MPTMGCQLXPKAEZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 1.43, HBA 5, HBD 2, PSA 96.33, QED 0.84
Compound (SMILES): O=C(NCc1cnn(CCO)c1)c1cccc2c1NC(=O)[C@]1(CCCN1)C2
InChIKey: SLSLMRWGOLMQOD-IBGZPJMESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 369.43, ALogP 0.42, HBA 6, HBD 4, PSA 108.28, QED 0.61
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OCc2cccnc2)cc1
InChIKey: CRELJEVVKJSZMC-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 418.86, ALogP 3.81, HBA 5, HBD 2, PSA 105.59, QED 0.6
Compound (SMILES): CN(C)CCc1ccc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: POKCFPZOPTYNJI-YTTGMZPUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 54632 nM (pChEMBL 4.260000228881836)
Descriptors: MW 551.69, ALogP 5.65, HBA 5, HBD 2, PSA 79.9, QED 0.22
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)ccc1Cl
InChIKey: ARDSMLQQTVMIHM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 438.29, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2nc3c(s2)CNC3)c1)OCc1ccccc1
InChIKey: SQPSVGDZSNZXKW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 85732 nM (pChEMBL 4.070000171661377)
Descriptors: MW 428.9, ALogP 4.4, HBA 6, HBD 3, PSA 92.35, QED 0.56
Compound (SMILES): CSCCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: AANHWBXZIWHVRR-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.02, ALogP 4.84, HBA 4, HBD 3, PSA 53.16, QED 0.5
Compound (SMILES): N=C(N)NCc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: JQJFNQYNVDYZPE-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 59820 nM (pChEMBL 4.2230000495910645)
Descriptors: MW 284.32, ALogP 2.28, HBA 3, HBD 4, PSA 100.23, QED 0.51
Compound (SMILES): CNC(=O)CN1CCC([C@@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)CC1
InChIKey: OMNCXSCGRZKLBK-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.57, ALogP 1.84, HBA 6, HBD 4, PSA 125.79, QED 0.45
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CCNC3)c1)OCc1ccccc1
InChIKey: RLEXECNQVSPIQQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.91, ALogP 4.99, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): O=C(N[C@@H](C(=O)Nc1cccnc1)c1ccc(OCc2ccccc2)cc1)OCc1ccccc1
InChIKey: LZLXMSWHAQQJIB-AREMUKBSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 467.53, ALogP 5.27, HBA 5, HBD 2, PSA 89.55, QED 0.35
Compound (SMILES): O=C(O)c1cc(Cl)ccc1S(=O)(=O)NC1CCN(Cc2ccccn2)CC1
InChIKey: YYFHTYFLGRNDSW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 409.9, ALogP 2.38, HBA 5, HBD 2, PSA 99.6, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(N2CCCC2=O)c1
InChIKey: JWWRTKPVFPRCEN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.83, ALogP 3.32, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C(N[C@H](C(=O)NCc1cccc(CO)n1)c1ccc(OCc2ccccc2)cc1)OCc1ccccc1
InChIKey: ARVZDIJXZDTZQQ-NDEPHWFRSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 511.58, ALogP 4.44, HBA 6, HBD 3, PSA 109.78, QED 0.27
Compound (SMILES): NCc1cccc(NC(=O)[C@H]2COC3(CCOCC3)N2C(=O)OCc2ccccc2)c1
InChIKey: TVVRMRKBRSWVER-HXUWFJFHSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 425.49, ALogP 2.63, HBA 6, HBD 2, PSA 103.12, QED 0.76
Compound (SMILES): CCn1cc(-c2cnc3ccnn3c2)nc(N2CC[C@@H](CO)C2)c1=O
InChIKey: CVOANUDOPIYJEH-GFCCVEGCSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 340.39, ALogP 0.79, HBA 8, HBD 1, PSA 88.55, QED 0.76
Compound (SMILES): O=C(O)c1ccc(F)c(F)c1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: PAUHVVRITVGZBP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 31083 nM (pChEMBL 4.510000228881836)
Descriptors: MW 439.82, ALogP 4.91, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc(-c2ccnn2CC2CC2)c1
InChIKey: AGFPIXRIRZMCEU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.44, ALogP 3.95, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(N1CC[C@H](CO)C1)c(=O)n2CC
InChIKey: RAYCLDBBCOWYFO-LBPRGKRZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 0.98, HBA 6, HBD 2, PSA 87.46, QED 0.84
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIKey: BMQKFVFDOSNOOB-MUUNZHRXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.63, ALogP 3.86, HBA 5, HBD 3, PSA 113.76, QED 0.4
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: DPJXSHFPUBJXIZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.76, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.92
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)ccn1)c1cnn2c1CCCC2
InChIKey: ARSMTHSHQIHGCG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 16481 nM (pChEMBL 4.78000020980835)
Descriptors: MW 319.37, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): O=C(O)c1cscc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: GDZWXIWBVGWRAI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 34085 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.87, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): N=C(N)NCc1ccc(OC(=O)Nc2ccccc2)cc1
InChIKey: UURASMGGRLDBHM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 284.32, ALogP 2.28, HBA 3, HBD 4, PSA 100.23, QED 0.51
Compound (SMILES): O=C1Cc2c(cccc2C(=O)Nc2ccc3c(n2)CNC3)N1
InChIKey: MGCAZFAVYBYTMO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 1.43, HBA 4, HBD 3, PSA 83.12, QED 0.78
Compound (SMILES): CCn1c(=O)c(N2C[C@H](C)C[C@H]2c2ccccc2)nc2ccccc21
InChIKey: VNUBSOUGXJUVBH-BEFAXECRSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 333.44, ALogP 4, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC1(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3C(=O)O)CC2)CCCCC1
InChIKey: JJVVZFIFQAEZLP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 414.96, ALogP 3.5, HBA 4, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): O=C1C[C@H](c2cccc(-c3cc(F)cc(C(=O)Nc4ccc5c(c4)CNC5)c3)c2)N1
InChIKey: UWDGWPIVRYJLQR-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.44, ALogP 3.91, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): NCc1cccc(NC(=O)c2ccnc3[nH]c(C4CCOCC4)nc23)c1
InChIKey: WWJSNHLWQGBNTH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): CCn1ccnc(N2C[C@@H](OC(=O)OC)[C@H](c3c[nH]c4ccccc34)C2)c1=O
InChIKey: MJPWINLHHZZWJG-DOTOQJQBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 382.42, ALogP 2.5, HBA 7, HBD 1, PSA 89.45, QED 0.7
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)c1)OCc1ccccc1
InChIKey: OEZBHOJZIFSMNH-IBVKSMDESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.95, ALogP 5.2, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): NCc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)NCC(F)(F)F)cc2)cc1
InChIKey: DOMSPNOKKCXDNY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 513.93, ALogP 4.68, HBA 5, HBD 3, PSA 110.52, QED 0.4
Compound (SMILES): CCCOc1ccc([C@@H](CC(=O)Nc2cccc(CN)c2)NC(=O)OCc2ccccc2)cc1
InChIKey: ZOFNLKVPYQDFKV-RUZDIDTESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 24716 nM (pChEMBL 4.610000133514404)
Descriptors: MW 461.56, ALogP 4.93, HBA 5, HBD 3, PSA 102.68, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2ncccc12
InChIKey: BZBLDUYKHLJQQT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 3.09, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cc(F)cc3[nH]ncc23)cc2c1CNC2
InChIKey: PIRNXTCTXKZBGY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 81415 nM (pChEMBL 4.090000152587891)
Descriptors: MW 376.4, ALogP 2.96, HBA 5, HBD 3, PSA 87.63, QED 0.51
Compound (SMILES): C[C@H]1Oc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)OCc4ccccc4)c3)cc2NC1=O
InChIKey: OBVCKECHJVSVCV-CQSZACIVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.89, ALogP 5.06, HBA 5, HBD 3, PSA 105.76, QED 0.49
Compound (SMILES): CC(=O)N(c1ccc2c(c1)CNC2)[C@]1(c2cc(Cl)cc(C3CC3)c2)CCCN(C)C1=O
InChIKey: WIFMXSPAUMAIGN-VWLOTQADSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.97, ALogP 4.32, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): NCc1cccc(NC(=O)c2cc(Br)cnc2OCC2CC2)c1
InChIKey: QNVWEZVATZJTIF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.25, ALogP 3.34, HBA 4, HBD 2, PSA 77.24, QED 0.81
Compound (SMILES): CC(C)(C)c1noc2nc(C(=O)Nc3ccc4c(c3)CNC4)ccc12
InChIKey: SXABRQBOPSATRE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.38, HBA 5, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): Cc1nc([C@H]2CCCNC2)[nH]c1C(=O)Nc1ccccn1
InChIKey: XCVYJDDLPGWFGF-NSHDSACASA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 285.35, ALogP 1.83, HBA 4, HBD 3, PSA 82.7, QED 0.8
Compound (SMILES): CN(C)Cc1cc(NC(=O)[C@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)sn1
InChIKey: LDGWKFQRHOAGFN-HHHXNRCGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.65, ALogP 5.39, HBA 7, HBD 2, PSA 92.79, QED 0.27
Compound (SMILES): NCc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCC(F)(F)F)cc1
InChIKey: XGBVWWSDECGXII-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.93, ALogP 4.68, HBA 5, HBD 3, PSA 110.52, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)c(C(=O)Nc2cccc(CN)c2)c1
InChIKey: OBYHTPZOQHKJNO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.32, ALogP 5.27, HBA 3, HBD 3, PSA 84.22, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2nn(-c3ccccn3)nc12
InChIKey: BAGDDWNDOMWHRI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 4107 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.38, ALogP 2.81, HBA 6, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cn3ccccc3=O)c2)cc(C2CC2)n1C
InChIKey: MPZCFMISDWFKCQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 3.67, HBA 4, HBD 1, PSA 56.03, QED 0.75
Compound (SMILES): C[C@@]1(c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)C[C@H]1c1cccc(CN)c1
InChIKey: GURHKIPECRKLIA-ZCYQVOJMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.94, ALogP 5.99, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): CC(C)(c1nc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(F)cc2[nH]1)S(C)(=O)=O
InChIKey: OWUUNRYHQRJHBX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 34305 nM (pChEMBL 4.460000038146973)
Descriptors: MW 416.48, ALogP 2.84, HBA 5, HBD 3, PSA 103.95, QED 0.61
Compound (SMILES): CCn1cc(-c2ccc(S(C)(=O)=O)cc2)nc(N2CC[C@@H](CO)C2)c1=O
InChIKey: WVZBVZQPOFKLEB-CYBMUJFWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 377.47, ALogP 1.15, HBA 7, HBD 1, PSA 92.5, QED 0.84
Compound (SMILES): c1cc(Cc2noc(CCc3cscn3)n2)no1
InChIKey: PWGGQLLLQWDYDH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 262.29, ALogP 1.89, HBA 7, HBD 0, PSA 77.84, QED 0.7
Compound (SMILES): Cc1oc(C(=O)Nc2cccc(CN)c2)cc1COc1ccccc1
InChIKey: YFQMXZGFVVCMOQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 3.88, HBA 4, HBD 2, PSA 77.49, QED 0.72
Compound (SMILES): Cc1ccc(CN(C)C)cc1NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: TZYSESFVMWUZAZ-HKBQPEDESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 537.66, ALogP 6.24, HBA 5, HBD 2, PSA 79.9, QED 0.24
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)N[C@H](c2nn[nH]n2)C2CCNCC2)c1)OCc1ccccc1
InChIKey: JCWYUHQHNYQADK-IBGZPJMESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.93, ALogP 3.07, HBA 7, HBD 4, PSA 133.92, QED 0.42
Compound (SMILES): CN1CCn2nc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)c3ccc(OCc4ccccc4)cc3)cc2C1
InChIKey: BOWIQFVVQBCNGT-NDEPHWFRSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 525.61, ALogP 4.51, HBA 7, HBD 2, PSA 97.72, QED 0.33
Compound (SMILES): Cc1cccc([C@@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)n1
InChIKey: RFUOBHGPBRMFIE-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 404.47, ALogP 3.45, HBA 5, HBD 3, PSA 106.34, QED 0.56