lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)o1
InChIKey: SOQYASBEOQNHTB-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.46, ALogP 4.5, HBA 7, HBD 2, PSA 98.09, QED 0.5
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: KZEXUHWJQCMLBM-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2066 nM (pChEMBL 5.679999828338623)
Descriptors: MW 340.34, ALogP 1.91, HBA 5, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)Nc2cnc3[nH]ccc3c2)cc1
InChIKey: DKORULRXNMMPAK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 316.34, ALogP 1.46, HBA 4, HBD 3, PSA 117.94, QED 0.67
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)NC(=O)c2cc3cccc(NC(=O)NC4CC4)c3[nH]2)cc1
InChIKey: JYVDDNWEXPHGPI-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 436.47, ALogP 3.41, HBA 4, HBD 5, PSA 132.55, QED 0.37
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)[C@@H]3CCc4c(Cl)cccc43)c2c1C
InChIKey: MMUCMNWJUKSHEX-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 340.81, ALogP 3.9, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CC(C)[C@@H](CCN(C)C(=O)c1cc2nccnc2cc1F)Nc1ncnc2[nH]ccc12
InChIKey: CAOUWOLHKSJXTL-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 421.48, ALogP 3.64, HBA 6, HBD 2, PSA 99.69, QED 0.47
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cc(O)nc4ccccc34)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: KDYLWDSKBDMORA-AREMUKBSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 513.62, ALogP 5.41, HBA 7, HBD 3, PSA 120.86, QED 0.29
Compound (SMILES): O=C(Nc1cccc2c(C(=O)Nc3cc4c(cc3CO)OCCO4)c[nH]c12)NC1CC1
InChIKey: UIUSAOTYDUWNSW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 422.44, ALogP 2.97, HBA 5, HBD 5, PSA 124.71, QED 0.43
Compound (SMILES): O=C(O)c1cn(CCCNC(=O)c2ncnc3[nH]ccc23)nn1
InChIKey: VEVGKQGXSDSVIW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 315.29, ALogP 0.07, HBA 7, HBD 3, PSA 138.68, QED 0.55
Compound (SMILES): Cc1nc(N)c(Cl)c(N[C@H](c2ccc3c(c2)S(=O)(=O)CCC3)C(C)C)n1
InChIKey: WNAVDBYLYLAPOT-INIZCTEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 394.93, ALogP 3.55, HBA 6, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: GRJAABZHDCDBPJ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 25792 nM (pChEMBL 4.590000152587891)
Descriptors: MW 367.37, ALogP 1.86, HBA 5, HBD 4, PSA 137.07, QED 0.52
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCc3ncccn3)cc12)c1ccc2c(c1)OCCO2
InChIKey: QAFFZPYVMIHVIY-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 459.51, ALogP 3.26, HBA 8, HBD 3, PSA 126.94, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c1cccc(O)c1
InChIKey: KLYCYXQJSIRKJZ-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 9045 nM (pChEMBL 5.039999961853027)
Descriptors: MW 383.4, ALogP 2.62, HBA 4, HBD 5, PSA 127.76, QED 0.5
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C4CCC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OMLATVUJGXLIPF-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 444.54, ALogP 5.13, HBA 7, HBD 2, PSA 89.88, QED 0.43
Compound (SMILES): O=C(O)[C@H]1C[C@@H](F)CN1c1ncnc2[nH]ccc12
InChIKey: AGTNYJOCTAZCSN-HTRCEHHLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 250.23, ALogP 0.96, HBA 4, HBD 2, PSA 82.11, QED 0.83
Compound (SMILES): c1nc(N[C@@H](C2CC2)[C@@H]2CCCOC2)c2cc[nH]c2n1
InChIKey: XNINIADKCZOJMZ-YPMHNXCESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 272.35, ALogP 2.58, HBA 4, HBD 2, PSA 62.83, QED 0.9
Compound (SMILES): Cc1nnc(Nc2ccc(C(=O)N[C@H]3c4cccc(O)c4C[C@@H]3C(=O)O)cc2)o1
InChIKey: OPSDZYLDDZDBCT-RDJZCZTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 394.39, ALogP 2.56, HBA 7, HBD 4, PSA 137.58, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)o1
InChIKey: RYQDWAFQEUHIBK-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 40556 nM (pChEMBL 4.389999866485596)
Descriptors: MW 404.47, ALogP 5.11, HBA 6, HBD 2, PSA 85.2, QED 0.48
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)cn1
InChIKey: OLBYOLBVSWFVBD-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 461.53, ALogP 3.15, HBA 8, HBD 3, PSA 118.98, QED 0.39
Compound (SMILES): CC(C)[C@@H](Nc1ncncc1Cl)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: HAZNAXYHNZHIJM-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 365.89, ALogP 3.66, HBA 5, HBD 1, PSA 71.95, QED 0.89
Compound (SMILES): C[C@@H]1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2NC1=O
InChIKey: UPUVPTFVHNDGRL-QMMMGPOBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 295.3, ALogP 2.42, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): COc1nc(NC(=O)c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)n[nH]1
InChIKey: NINPMEDPSKTPOX-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 47158 nM (pChEMBL 4.329999923706055)
Descriptors: MW 464.49, ALogP 2.92, HBA 9, HBD 4, PSA 151.96, QED 0.32
Compound (SMILES): CC(C)[C@H](Nc1cc(-n2cncn2)ncn1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: DULMGTXJTNKROV-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 398.49, ALogP 2.59, HBA 8, HBD 1, PSA 102.66, QED 0.7
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)C1CCOCC1
InChIKey: UUWKMFLZEIRWOE-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 375.43, ALogP 1.97, HBA 4, HBD 4, PSA 116.76, QED 0.58
Compound (SMILES): CCNC(=O)c1cc2c(NC3(c4ccc5c(c4)S(=O)(=O)CCC5)CCC3)ncnc2[nH]1
InChIKey: QSWSPGLSAMLBBN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 3053 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.54, ALogP 2.92, HBA 6, HBD 3, PSA 116.84, QED 0.56
Compound (SMILES): CC(=O)N1CC(NC(=O)c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)C1
InChIKey: LTRJLSZFSMIFKQ-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.53, ALogP 2.5, HBA 7, HBD 3, PSA 121.47, QED 0.51
Compound (SMILES): COc1ccc([C@@](C)(CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: YLDRKWJATLLLAB-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 19314 nM (pChEMBL 4.710000038146973)
Descriptors: MW 354.37, ALogP 2.09, HBA 5, HBD 3, PSA 117.2, QED 0.62
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C4CCC4)n3)cc12)c1ccc2c(c1)OCCO2
InChIKey: QYJKHPIKCGUPIH-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 3841 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.53, ALogP 4.52, HBA 8, HBD 2, PSA 102.77, QED 0.45
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)c3cncc(Cl)n3)c2c1C
InChIKey: NGEZJBYQGJAYBQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 302.73, ALogP 2.27, HBA 5, HBD 2, PSA 96.45, QED 0.76
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC3(F)CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: GIHQPVMDTYBIIA-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 439.49, ALogP 3.77, HBA 6, HBD 3, PSA 101.16, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)c1ncnc2[nH]ccc12
InChIKey: HMWJBXDFKYIINB-LBPRGKRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 389.21, ALogP 2.15, HBA 4, HBD 3, PSA 107.97, QED 0.62
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnc(C#N)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: DCEQVQRTEGMJRQ-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.48, ALogP 4.47, HBA 7, HBD 2, PSA 108.74, QED 0.48
Compound (SMILES): Cn1ncc2c(C(=O)N[C@@H](CC(=O)O)c3ccc(Br)cc3)ccnc21
InChIKey: HNXRGQKHEKNAON-AWEZNQCLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 70212 nM (pChEMBL 4.150000095367432)
Descriptors: MW 403.24, ALogP 2.68, HBA 5, HBD 2, PSA 97.11, QED 0.68
Compound (SMILES): Cc1cn[nH]c1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: JMLFJWGZQLVQFZ-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 6782 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.47, ALogP 4.24, HBA 6, HBD 3, PSA 100.74, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C3=CCCN(C(=O)OCc4ccccc4)C3)cc12)c1ccc2c(c1)OCCO2
InChIKey: KWDJMBBYIYOITK-MUUNZHRXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 539.64, ALogP 5.96, HBA 7, HBD 2, PSA 101.6, QED 0.3
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LINFEKYNSQDOEE-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 5557 nM (pChEMBL 5.25)
Descriptors: MW 521.65, ALogP 3.44, HBA 8, HBD 2, PSA 125.87, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc12)c1ccc2c(c1)OCCO2
InChIKey: ZOHHFYIBJYGUEC-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 479.56, ALogP 3.85, HBA 7, HBD 3, PSA 132.22, QED 0.38
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-GCJKJVERSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 3156 nM (pChEMBL 5.5)
Descriptors: MW 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): CC(C)c1nc(N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c2cc[nH]c2n1
InChIKey: OZOBCVWCTHQTAM-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 366.46, ALogP 4.66, HBA 5, HBD 2, PSA 72.06, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)cc1Cl
InChIKey: JEOQJOVGCAWOCS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 357.8, ALogP 3.44, HBA 4, HBD 3, PSA 99.77, QED 0.67
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1c[nH]c2ncncc12)c1ccc(NCC2=NO[C@@H]3COC[C@H]23)cc1
InChIKey: FHXBPVLYBBXZLK-ZHALLVOQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 450.46, ALogP 1.72, HBA 8, HBD 4, PSA 150.82, QED 0.4
Compound (SMILES): O=C(Nc1cccc2c(C(=O)N[C@@H](CO)c3ccc4c(c3)OCCO4)c[nH]c12)NC1CC1
InChIKey: KVIIBGDRJHINKJ-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 436.47, ALogP 2.69, HBA 5, HBD 5, PSA 124.71, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CCN(c1ncnc3[nH]ccc13)[C@H]2C(C)C
InChIKey: GAPYDBKSDZULBT-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 14186 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 3.73, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CC(C)[C@H](Nc1ncnc(N)c1F)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: TWMCVXQSKDIDKK-HNNXBMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 364.45, ALogP 2.73, HBA 6, HBD 2, PSA 97.97, QED 0.87
Compound (SMILES): CNc1ncnc(N[C@H](c2ccc3c(c2)S(=O)(=O)CCC3)C(C)C)c1Cl
InChIKey: UZXJVSLKAMRXCQ-INIZCTEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 394.93, ALogP 3.7, HBA 6, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): Cc1nc2c(C(=O)N[C@@H](CC(=O)O)c3ccc(Br)cc3)ccnc2[nH]1
InChIKey: AATWXUVQGUWMAR-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 20566 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.24, ALogP 2.97, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): CCNC(=O)c1cc2c(N[C@H](c3ccc4c(n3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: IOOYVSRYQXDUGU-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.55, ALogP 2.63, HBA 7, HBD 3, PSA 129.73, QED 0.53
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc(C#N)nc3)cc12)c1ccc2c(c1)OCCO2
InChIKey: FCYXGPXOKMWAPG-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2524 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.47, ALogP 3.87, HBA 8, HBD 2, PSA 121.63, QED 0.49
Compound (SMILES): Cc1nnc(Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ncnc4[nH]ccc34)cc2)o1
InChIKey: OCIZSFDRIVIDHG-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 407.39, ALogP 2.34, HBA 8, HBD 4, PSA 158.92, QED 0.36
Compound (SMILES): CC(C)[C@@H](NCc1ncc[nH]1)c1ccc2c(c1)OCCO2
InChIKey: SKGJZBKBSUAPLD-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 287.36, ALogP 2.67, HBA 4, HBD 2, PSA 59.17, QED 0.89
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cncc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: SVVMLEVLLARKBH-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 35815 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.22, ALogP 3.27, HBA 3, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CNc1cc(N[C@@H](c2ccc3c(c2)S(=O)(=O)CCC3)C(C)C)ncn1
InChIKey: DGQLCQJMQFGFTD-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 6078 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.48, ALogP 3.05, HBA 6, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCCc3c[nH]nn3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RCMQKKCJTRCIFM-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.51, ALogP 2.63, HBA 8, HBD 4, PSA 142.73, QED 0.31
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1cccs1
InChIKey: XKDVZFJPCFBIMT-GFCCVEGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 14906 nM (pChEMBL 4.829999923706055)
Descriptors: MW 272.38, ALogP 3.83, HBA 4, HBD 2, PSA 53.6, QED 0.76