lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3nnc[nH]3)c3nccnc23)c1Cl
InChIKey: GUXKYAZQWYOSOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.27, ALogP 3.99, HBA 7, HBD 2, PSA 114.91, QED 0.48
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(CN4CCN(C)CC4)[nH]3)c3nccnc23)c1Cl
InChIKey: OIOCAEZDOFSWBM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 556.45, ALogP 4.34, HBA 8, HBD 2, PSA 108.5, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(CN(C)C)[nH]3)c3nccnc23)c1Cl
InChIKey: DUDZKNJTOKKCTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.37, ALogP 4.66, HBA 7, HBD 2, PSA 105.26, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc[nH]3)c3ncc(N(C)CCN(C)C)nc23)c1Cl
InChIKey: RMRAUVAJOMBYOP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 544.44, ALogP 4.59, HBA 8, HBD 2, PSA 108.5, QED 0.32
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ncc(CN4CCCC4)[nH]3)c3nccnc23)c1F
InChIKey: HSAFDFXWTBBRBK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.5, ALogP 4.16, HBA 7, HBD 2, PSA 105.26, QED 0.4
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCNCC4)cn3)c3nccnc23)c1F
InChIKey: XNOQKRCZJXLTHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: LanthaScreen TR-FRET Assay: The assay has been run at room temperature on a liquid handling robot. To the assay plates containing 50 mL compound or control solutions, 4.5 uL of solution A (50 mM Tris-HCl pH7.4, 2.0m MDTT, 0.05% Tween20, 0.02 mM Na3VO4) including a generic concentration of 2.0 uM ATP was added per well, followed by 4.5 uL of solution B (0.5% BSA) including a generic concentration of 50 nM poly(EAY) to give 9.05 uL of a reaction volume with final concentrations of 2.0 uM ATP, 50 nM poly(EAY), 25 mM Tris-HCl pH7.4, 1.0 mM DTT, 0.025% Tween20, 0.01 mM Na3VO4, 0.025% BSA as well as specific concentration of the respective enzyme and individual concentrations of divalent cations: (FGFR-3-K650E) 0.2 nM GST-FGR-3-K650E, 3.0 mM MgCl2, (KIT) 36.6 nM GST-KIT, 10 mM MnCl2, (RET) 0.11 nM GST-Xa-RET, 1.0 mM MnCl2, 10 mM MgCl2, (LCK) 3.3 nM His-LCK, 10 mM MnCl2. (KDR) 0.38 nM GST-KDR, 10 mM MgCl2, 1.0 mM MnCl2, (PDGFaV561D) 4.4 nM GST-PDGFRaV561D, 10 mM MnCl2.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.54, ALogP 3.64, HBA 8, HBD 2, PSA 101.5, QED 0.38
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ncc(CN(C)C)[nH]3)c3nccnc23)c1F
InChIKey: XIFFUJNWCYQIBQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.46, ALogP 3.63, HBA 7, HBD 2, PSA 105.26, QED 0.43
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ncc(CN4CCOCC4)[nH]3)c3nccnc23)c1F
InChIKey: QUJPTPPSAHJHGT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.5, ALogP 3.4, HBA 8, HBD 2, PSA 114.49, QED 0.39
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(CN(C)C)[nH]3)c3nccnc23)c1F
InChIKey: NHFUZDUMLZYQTF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.92, ALogP 4.14, HBA 7, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(CN4CCN(C)CC4)[nH]3)c3nccnc23)c1F
InChIKey: VNPIQVSGZHWJEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540, ALogP 3.83, HBA 8, HBD 2, PSA 108.5, QED 0.36
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(CN4CCNC(=O)C4)[nH]3)c3nccnc23)c1F
InChIKey: HKNCLTAHXPLYKK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.96, ALogP 3.01, HBA 8, HBD 3, PSA 134.36, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(CN(C)C)[nH]3)c3ncccc23)c1Cl
InChIKey: UHNOULWKOLJUOI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 500.39, ALogP 5.26, HBA 6, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ncc(CN(C)C)[nH]3)c3ncccc23)c1F
InChIKey: NPAWWDDDJYFZCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.48, ALogP 4.23, HBA 6, HBD 2, PSA 92.37, QED 0.42
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ncc(CN(C)C)[nH]3)c3ncccc23)c1F
InChIKey: AILPSTKPMGDNML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.93, ALogP 4.75, HBA 6, HBD 2, PSA 92.37, QED 0.39
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(C(N)=O)cn3)c3nccnc23)c1Cl
InChIKey: LBRUXXQSQSQDME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: LanthaScreen TR-FRET Assay: The assay has been run at room temperature on a liquid handling robot. To the assay plates containing 50 mL compound or control solutions, 4.5 uL of solution A (50 mM Tris-HCl pH7.4, 2.0m MDTT, 0.05% Tween20, 0.02 mM Na3VO4) including a generic concentration of 2.0 uM ATP was added per well, followed by 4.5 uL of solution B (0.5% BSA) including a generic concentration of 50 nM poly(EAY) to give 9.05 uL of a reaction volume with final concentrations of 2.0 uM ATP, 50 nM poly(EAY), 25 mM Tris-HCl pH7.4, 1.0 mM DTT, 0.025% Tween20, 0.01 mM Na3VO4, 0.025% BSA as well as specific concentration of the respective enzyme and individual concentrations of divalent cations: (FGFR-3-K650E) 0.2 nM GST-FGR-3-K650E, 3.0 mM MgCl2, (KIT) 36.6 nM GST-KIT, 10 mM MnCl2, (RET) 0.11 nM GST-Xa-RET, 1.0 mM MnCl2, 10 mM MgCl2, (LCK) 3.3 nM His-LCK, 10 mM MnCl2. (KDR) 0.38 nM GST-KDR, 10 mM MgCl2, 1.0 mM MnCl2, (PDGFaV561D) 4.4 nM GST-PDGFRaV561D, 10 mM MnCl2.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 498.33, ALogP 4.37, HBA 7, HBD 2, PSA 129.32, QED 0.4
Compound (SMILES): COc1ccc(-c2c(C)nc3sc(-c4ccc(OC)c(OC)c4)nn23)cn1
InChIKey: ZMXPAPWWMBZNTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.45, ALogP 3.85, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): COc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCNCC1
InChIKey: ZOLVBLFHQQAYHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.5, ALogP 2.64, HBA 10, HBD 2, PSA 112.48, QED 0.5
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(C#N)nc4)cnc3s2)cc1OC
InChIKey: NJNVCRQDBBXSPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.4, ALogP 3.41, HBA 8, HBD 0, PSA 85.33, QED 0.55
Compound (SMILES): COc1ccc(-c2nn3c(-c4cnc(N)c(C#N)c4)cnc3s2)cc1OC
InChIKey: PZUXOIHEQQTURR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.42, ALogP 2.99, HBA 9, HBD 1, PSA 111.35, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3c(-c4cnc(N5CCN(C)CC5)c(C(F)(F)F)c4)cnc3s2)cc1OC
InChIKey: TYUAFSOVSKDGIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 504.54, ALogP 4.31, HBA 9, HBD 0, PSA 68.02, QED 0.4
Compound (SMILES): COc1ccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)cc1
InChIKey: LJYVZFARGSUJCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.38, ALogP 4.13, HBA 7, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
InChIKey: KDUXFZBQLUGABF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.46, ALogP 3.49, HBA 8, HBD 2, PSA 115.27, QED 0.49
Compound (SMILES): CCn1cc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)cn1
InChIKey: KZGFUDRECRXYET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.37, ALogP 3.34, HBA 8, HBD 1, PSA 86.92, QED 0.59
Compound (SMILES): Nc1ncc(-c2cnc3sc(-c4ccc5[nH]ccc5c4)nn23)cc1C(F)(F)F
InChIKey: RVPDONJLFXIZQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.39, ALogP 4.6, HBA 6, HBD 2, PSA 84.89, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
InChIKey: QWSACUPFDITMLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.44, ALogP 3.52, HBA 8, HBD 1, PSA 103.24, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)cn1
InChIKey: IPSDTCAVEMBNQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.37, ALogP 3.82, HBA 7, HBD 1, PSA 81.99, QED 0.58
Compound (SMILES): Nc1ncc(-c2cnc3sc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn23)cc1C(F)(F)F
InChIKey: WTNIEFBGQTVEOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.52, ALogP 3.14, HBA 9, HBD 1, PSA 115.71, QED 0.45
Compound (SMILES): COc1cncc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
InChIKey: UPYPASZOSPAMEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.37, ALogP 3.52, HBA 8, HBD 1, PSA 91.22, QED 0.57
Compound (SMILES): COC(=O)c1ccc(-c2cnc3sc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1OC
InChIKey: WJBBQRAWMLWHGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110alpha /p85alpha was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications: Mainly the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/ml BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the ETP-compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL. The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.41, ALogP 3.92, HBA 9, HBD 1, PSA 104.63, QED 0.47
Compound (SMILES): COc1ccc(F)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: ORAZTVIFLIRSQY-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 538.45, ALogP 7.95, HBA 4, HBD 0, PSA 47.36, QED 0.26
Compound (SMILES): COc1cccc(F)c1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: GEUKPOZMDDKKJE-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
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 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 538.45, ALogP 7.95, HBA 4, HBD 0, PSA 47.36, QED 0.26
Compound (SMILES): Cc1cc(Cl)ccc1C1c2c(nc(-c3ccccc3OC(F)(F)F)n2C(C)C)C(=O)N1c1cc(Cl)ccc1C
InChIKey: GPCXWRUJXSUBPF-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 574.43, ALogP 8.7, HBA 4, HBD 0, PSA 47.36, QED 0.24
Compound (SMILES): COc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: SZRNMXGSJANVSJ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 545.47, ALogP 7.68, HBA 5, HBD 0, PSA 71.15, QED 0.26
Compound (SMILES): COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: LORLESVGPXXLDO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
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 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 520.46, ALogP 7.81, HBA 4, HBD 0, PSA 47.36, QED 0.27
Compound (SMILES): COc1ccncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: DDVYETORLOKDSF-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
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 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 521.45, ALogP 7.21, HBA 5, HBD 0, PSA 60.25, QED 0.28
Compound (SMILES): COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
InChIKey: XBJHBEQDHSREQB-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 552.46, ALogP 6.61, HBA 7, HBD 0, PSA 82.37, QED 0.27
Compound (SMILES): COc1ncccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: DFVOXFHBOCCZTI-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 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 521.45, ALogP 7.21, HBA 5, HBD 0, PSA 60.25, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: IFRGIPSPDFJEEX-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 591.54, ALogP 7.51, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): CNC(=O)c1ccc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c1
InChIKey: JNXWVLKSISUSKQ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 577.51, ALogP 7.17, HBA 5, HBD 1, PSA 76.46, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCCO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: AMMRSBMBAHSSAG-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 607.54, ALogP 6.54, HBA 6, HBD 2, PSA 96.69, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: SREKLQZSZRMJMY-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 605.57, ALogP 7.95, HBA 5, HBD 1, PSA 76.46, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2CCOCC2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: UALRGMCASGTUKL-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 633.58, ALogP 7.29, HBA 6, HBD 0, PSA 76.9, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2CC(O)C2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: HDXSASRATCKTIY-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 619.55, ALogP 6.63, HBA 6, HBD 1, PSA 87.9, QED 0.26
Compound (SMILES): COc1cnccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: CATIIVQXQSCWDS-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 521.45, ALogP 7.21, HBA 5, HBD 0, PSA 60.25, QED 0.28
Compound (SMILES): COc1ccc(CN)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: ZESYAYINYFJRIY-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 549.5, ALogP 7.27, HBA 5, HBD 1, PSA 73.38, QED 0.27
Compound (SMILES): COc1ccc(CNC(C)=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: PZKACSRRIGOWPK-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 591.54, ALogP 7.45, HBA 5, HBD 1, PSA 76.46, QED 0.24