lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(N2CCS(=O)(=O)CC2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
InChIKey: GQNLAZRLGGNLKQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 636.11, ALogP 4.58, HBA 10, HBD 0, PSA 134.31, QED 0.3
Compound (SMILES): COc1nc(N2CCC[C@H](O)C2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
InChIKey: NQVJVPPOCXEUDP-DQUNLGLBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.319 nM (pChEMBL 9.5)
Descriptors: MW 602.07, ALogP 5.3, HBA 9, HBD 1, PSA 120.4, QED 0.32
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(N)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
InChIKey: XBFIBOYFIFCARJ-ILRUXTBWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.371 nM (pChEMBL 9.430000305175781)
Descriptors: MW 557.41, ALogP 5.33, HBA 8, HBD 1, PSA 108.39, QED 0.33
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(N)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIKey: BSZWJOXGSAQMEI-JGHKVMFLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.213 nM (pChEMBL 9.670000076293945)
Descriptors: MW 553.45, ALogP 5.5, HBA 8, HBD 1, PSA 108.39, QED 0.32
Compound (SMILES): COc1ncc(-c2nc3c(n2[C@H](C)CO)[C@@H](c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
InChIKey: ZIVYGCBNCGFBLY-LRTDBIEQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 40.95 nM (pChEMBL 7.389999866485596)
Descriptors: MW 558.4, ALogP 5.11, HBA 8, HBD 1, PSA 102.6, QED 0.34
Compound (SMILES): COc1ncc(-c2nc3c(n2[C@H](C)CO)[C@H](c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
InChIKey: ZIVYGCBNCGFBLY-ASSNKEHSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 558.4, ALogP 5.11, HBA 8, HBD 1, PSA 102.6, QED 0.34
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
InChIKey: DGLXELIGVRDJBG-PEBXRYMYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 572.42, ALogP 5.76, HBA 8, HBD 0, PSA 91.6, QED 0.27
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
InChIKey: DGLXELIGVRDJBG-JLCFBVMHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 43.73 nM (pChEMBL 7.360000133514404)
Descriptors: MW 572.42, ALogP 5.76, HBA 8, HBD 0, PSA 91.6, QED 0.27
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIKey: JHZIDLJOAGDEQT-CKAQCJTGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.414 nM (pChEMBL 9.380000114440918)
Descriptors: MW 585.45, ALogP 4.32, HBA 10, HBD 0, PSA 113.6, QED 0.3
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
InChIKey: XFVPAUGALMSDDA-CKAQCJTGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 585.45, ALogP 4.32, HBA 10, HBD 0, PSA 113.6, QED 0.3
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIKey: IRKAVWLRLAKNOM-JGHKVMFLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.144 nM (pChEMBL 9.84000015258789)
Descriptors: MW 598.49, ALogP 4.38, HBA 10, HBD 0, PSA 107.61, QED 0.29
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIKey: JHZIDLJOAGDEQT-SZNDQCEHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 585.45, ALogP 4.32, HBA 10, HBD 0, PSA 113.6, QED 0.3
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIKey: JHZIDLJOAGDEQT-SPLOXXLWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 21.71 nM (pChEMBL 7.659999847412109)
Descriptors: MW 585.45, ALogP 4.32, HBA 10, HBD 0, PSA 113.6, QED 0.3
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIKey: IRKAVWLRLAKNOM-QRQCRPRQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 598.49, ALogP 4.38, HBA 10, HBD 0, PSA 107.61, QED 0.29
Compound (SMILES): COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIKey: IRKAVWLRLAKNOM-IVZQSRNASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 6.133 nM (pChEMBL 8.210000038146973)
Descriptors: MW 598.49, ALogP 4.38, HBA 10, HBD 0, PSA 107.61, QED 0.29
Compound (SMILES): COc1ncc(CC(=O)O)cc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
InChIKey: HGWJNENSRSSMNF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 559.99, ALogP 5.58, HBA 7, HBD 1, PSA 121.34, QED 0.31
Compound (SMILES): COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(C#N)c(F)c2)N(c2ccc(F)c(Cl)c2)C3=O)c(OC)n1
InChIKey: VPYAOHKBGSECIH-JOCHJYFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 550.95, ALogP 5.49, HBA 8, HBD 0, PSA 106.16, QED 0.31
Compound (SMILES): COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cn(C)c(=O)n(C)c2=O)C3=O)c(OC)n1
InChIKey: SQGXSNGEAONPIY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 551.99, ALogP 2.74, HBA 11, HBD 0, PSA 126.37, QED 0.36
Compound (SMILES): COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1
InChIKey: AGBSXNCBIWWLHD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 555.42, ALogP 4.69, HBA 9, HBD 0, PSA 104.37, QED 0.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
InChIKey: UVNKFINNYRAWNE-XAZFDRPSSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization-Based Assays: An in vitro fluorescence polarization (FP) based binding assay was used to test the binding ability of the compounds of the present invention to certain IAP proteins (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). he FP-based assay for XIAP BIR3 protein was described in detail previously (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). Briefly, 5-carboxyfluorescein was coupled to the lysine side chain of a mutated Smac peptide with the sequence (AbuRPFK-Fam) and this fluorescently tagged peptide (named SM5F) was used as the fluorescent tracer in FP-based binding assay to XIAP BIR3.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1115.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
InChIKey: ZPYWWTKXCOYJBE-LLUFGHGUSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization-Based Assays: An in vitro fluorescence polarization (FP) based binding assay was used to test the binding ability of the compounds of the present invention to certain IAP proteins (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). he FP-based assay for XIAP BIR3 protein was described in detail previously (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). Briefly, 5-carboxyfluorescein was coupled to the lysine side chain of a mutated Smac peptide with the sequence (AbuRPFK-Fam) and this fluorescently tagged peptide (named SM5F) was used as the fluorescent tracer in FP-based binding assay to XIAP BIR3.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1103.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
InChIKey: QWLVLLKEBKWIRS-HCTRBPPDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization-Based Assays: An in vitro fluorescence polarization (FP) based binding assay was used to test the binding ability of the compounds of the present invention to certain IAP proteins (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). he FP-based assay for XIAP BIR3 protein was described in detail previously (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). Briefly, 5-carboxyfluorescein was coupled to the lysine side chain of a mutated Smac peptide with the sequence (AbuRPFK-Fam) and this fluorescently tagged peptide (named SM5F) was used as the fluorescent tracer in FP-based binding assay to XIAP BIR3.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1031.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
InChIKey: DRYVJXANNWHFGX-GJQZLFHCSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization-Based Assays: An in vitro fluorescence polarization (FP) based binding assay was used to test the binding ability of the compounds of the present invention to certain IAP proteins (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). he FP-based assay for XIAP BIR3 protein was described in detail previously (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). Briefly, 5-carboxyfluorescein was coupled to the lysine side chain of a mutated Smac peptide with the sequence (AbuRPFK-Fam) and this fluorescently tagged peptide (named SM5F) was used as the fluorescent tracer in FP-based binding assay to XIAP BIR3.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1059.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
InChIKey: WXBHQQMXKHAAIH-LLUFGHGUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization-Based Assays: An in vitro fluorescence polarization (FP) based binding assay was used to test the binding ability of the compounds of the present invention to certain IAP proteins (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). he FP-based assay for XIAP BIR3 protein was described in detail previously (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). Briefly, 5-carboxyfluorescein was coupled to the lysine side chain of a mutated Smac peptide with the sequence (AbuRPFK-Fam) and this fluorescently tagged peptide (named SM5F) was used as the fluorescent tracer in FP-based binding assay to XIAP BIR3.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1087.38
Compound (SMILES): C=CC(C=C)c1cccc2[nH]c([C@@H]3CC[C@@H]4CCN(C(=O)CCCCCCCCCCC(=O)N5CC[C@H]6CC[C@@H](c7nc8c(-c9ccccc9)cccc8[nH]7)N6C(=O)[C@@H](NC(=O)[C@H](C)NC)C5)C[C@H](NC(=O)[C@H](C)NC)C(=O)N43)nc12
InChIKey: JNHZYQGARCBCBW-MDPOPWEDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization-Based Assays: An in vitro fluorescence polarization (FP) based binding assay was used to test the binding ability of the compounds of the present invention to certain IAP proteins (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). he FP-based assay for XIAP BIR3 protein was described in detail previously (Nikolovska-Coleska et al., Anal. Biochem. 332:261-73 (2004)). Briefly, 5-carboxyfluorescein was coupled to the lysine side chain of a mutated Smac peptide with the sequence (AbuRPFK-Fam) and this fluorescently tagged peptide (named SM5F) was used as the fluorescent tracer in FP-based binding assay to XIAP BIR3.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1105.44
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccccc12
InChIKey: VPYBSADPUFKKNQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.59, ALogP 6.24, HBA 4, HBD 1, PSA 37.63, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
InChIKey: BQYMNRMHTXRMGR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.59, ALogP 6.24, HBA 4, HBD 1, PSA 37.63, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C)c(-c1ccc(O)cc1)n2Cc1ccc(OCCN2CCCCC2)cc1
InChIKey: CKXCJRUGPCPEMZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.61, ALogP 6.24, HBA 5, HBD 1, PSA 46.86, QED 0.33
Compound (SMILES): COc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: ZKGNASAASHNODG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.61, ALogP 6.24, HBA 5, HBD 1, PSA 46.86, QED 0.33
Compound (SMILES): COc1ccc(-c2c(C)c3cc(OC)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: QEFAONBWYHMKGM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.64, ALogP 6.55, HBA 5, HBD 0, PSA 35.86, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C)c3cc(OC)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIKey: YFUDYZBTDAIZAO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.67, ALogP 6.94, HBA 5, HBD 0, PSA 35.86, QED 0.25
Compound (SMILES): CCOc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: CFBVBWXVYLXPJE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.64, ALogP 6.63, HBA 5, HBD 1, PSA 46.86, QED 0.29
Compound (SMILES): CCOc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIKey: WINHDAHOVHUMMK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.67, ALogP 7.02, HBA 5, HBD 1, PSA 46.86, QED 0.27
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(F)cc12
InChIKey: IPCBICMFFHDIIG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.58, ALogP 6.37, HBA 4, HBD 1, PSA 37.63, QED 0.35
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCCC3)cc2)c2ccc(O)cc12
InChIKey: NPZACNAERPDSGY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.64, ALogP 6.72, HBA 5, HBD 2, PSA 57.86, QED 0.31
Compound (SMILES): CCCN(CCC)CCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIKey: IWOGIWNWSAFOMC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.63, ALogP 6.58, HBA 5, HBD 2, PSA 57.86, QED 0.26
Compound (SMILES): CCCCN(CCCC)CCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIKey: QICKWGKIIULNMB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.68, ALogP 7.36, HBA 5, HBD 2, PSA 57.86, QED 0.2
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)c2ccc(O)cc12
InChIKey: JJGBHIULHLZNIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.63, ALogP 6.57, HBA 5, HBD 2, PSA 57.86, QED 0.29
Compound (SMILES): CCCCN(C)CCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIKey: UDYXSEQZOCRRKY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.6, ALogP 6.19, HBA 5, HBD 2, PSA 57.86, QED 0.3
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3C)cc2)c2ccc(O)cc12
InChIKey: QFOMEAKDJGTPOK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding Assay: The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.61, ALogP 6.33, HBA 5, HBD 2, PSA 57.86, QED 0.33