lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CCCCCCS(=O)(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: SJTAOGPAGKLGJU-VWEWNJDNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1165.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CCCCCCCCS(=O)(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: SUUFHAIKNRCHDE-IICSQRIHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1193.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DHBOEJJPDGNOTI-BICFXTAOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1205.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H]6CCCc7ccccc76)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: RGGJVNBMMNQZIB-YWCAJDHESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1133.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: SOXSKVJJMCLCDI-VWEWNJDNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1123.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2cccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LOYSOJNWDYWXHG-MUVXGTAXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 1115.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Oc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: WQKJLURQKWFJSF-HXQIYBMDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1207.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(-c3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)c(C)c3)cc2C)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KLPSFLKKWHHGGJ-KJASOUKJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1219.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=S)Nc2ccc(NC(=S)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KVLFGLKTXHRDEE-MUVXGTAXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1147.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(CCc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XZDUYCPLOANNJY-QCDGKUOLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 1219.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=S)Nc2ccc(Cc3ccc(NC(=S)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: VRKMQFHUTBZCMK-BICFXTAOSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1237.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Sc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RGGYRNRJCZCWRE-HXQIYBMDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1223.51
Compound (SMILES): CNCC(=O)N[C@H]1CN(C(=O)N2CCN(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DMOGSZBPFNPTJA-QCXOHWDJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1079.32
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NC2CCC(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZODHCOWVJNCOFB-XGVTUFQQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1121.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IMVQXBGPYVZFSC-KJASOUKJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 1235.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc(S(=O)(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: AKLBERUGKZNEJY-MFSXLXNWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1157.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IKAZUBYOAREMAR-GZWDPCQUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1095.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5C[C@@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3C[C@@H]3c3ccccc3)N2C1=O
InChIKey: SMKPRIZPBZJBSP-XSJWLWIASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1015.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@H]3c3ccccc3)N2C1=O
InChIKey: SMKPRIZPBZJBSP-AHYMBTBGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1015.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5F)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3F)N2C1=O
InChIKey: TYQOJQBKVALTQV-NZYYRSTQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1051.21
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(F)cc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(F)cc3)N2C1=O
InChIKey: VYHLHPBZNAVRBJ-YURXNXITSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1051.21
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5C[C@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3C[C@H]3c3ccccc3)N2C1=O
InChIKey: SMKPRIZPBZJBSP-KDYXRTIGSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1015.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)N2C1=O
InChIKey: SMKPRIZPBZJBSP-SFONDFNDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1015.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCC[C@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@H]3c3ccccc3)N2C1=O
InChIKey: SSNMDNUWTAQTOZ-IIQGIZJYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1071.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5CCC[C@@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3CCC[C@@H]3c3ccccc3)N2C1=O
InChIKey: SSNMDNUWTAQTOZ-VVLFPFCUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1071.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCC[C@@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@@H]3c3ccccc3)N2C1=O
InChIKey: SSNMDNUWTAQTOZ-GQJYMIHHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1071.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5CCC[C@H]5c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3CCC[C@H]3c3ccccc3)N2C1=O
InChIKey: SSNMDNUWTAQTOZ-FRUGXNDLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 1071.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C(F)(F)F)cc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(C(F)(F)F)cc3)N2C1=O
InChIKey: PYOCSLXGIMVPFN-YURXNXITSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1151.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C(F)(F)F)cc5F)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(C(F)(F)F)cc3F)N2C1=O
InChIKey: VKZWCWFSGQORLT-PTOSQXHQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1187.2
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C(F)(F)F)c(F)c5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(C(F)(F)F)c(F)c3)N2C1=O
InChIKey: BGYWKZFRRMMKGL-BYPQLAPHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1187.2
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@H]6C[C@@H]6c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)N[C@H]3C[C@@H]3c3ccccc3)N2C1=O
InChIKey: XHBZVYPQSMUISN-AZWPOCGGSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1105.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCC[C@@H]4c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)N[C@H]3CCCC[C@@H]3c3ccccc3)N2C1=O
InChIKey: WSZBEEGOUQZXND-JPHWCOABSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1107.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)N[C@@H]4CCCC[C@H]4c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCC[C@H]3c3ccccc3)N2C1=O
InChIKey: WSZBEEGOUQZXND-BCNRMRSCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1107.46