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Patent code US10308629

Compile Data Set for Download or QSAR
Found 47 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395252
PNG
((4aS,5aS or 4aR,5aR)-3-(Phenylamino)-2-(pyridin-4-...)
Show SMILES O=C1[C@H]2C[C@H]2Cc2[nH]c(c(Nc3ccccc3)c12)-c1ccncc1
Show InChI InChI=1/C20H17N3O/c24-20-15-10-13(15)11-16-17(20)19(22-14-4-2-1-3-5-14)18(23-16)12-6-8-21-9-7-12/h1-9,13,15,22-23H,10-11H2/t13-,15-/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395282
PNG
(N-{4-[[(4aR,5aR) or (4aS,5aS)]-3-Anilino-5a-methyl...)
Show SMILES C[C@]12C[C@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)c2c(F)cccc2F)c1
Show InChI InChI=1/C28H22F2N4O2/c1-28-13-17(28)26(35)23-20(14-28)33-24(25(23)32-16-6-3-2-4-7-16)15-10-11-31-21(12-15)34-27(36)22-18(29)8-5-9-19(22)30/h2-12,17,32-33H,13-14H2,1H3,(H,31,34,36)/t17-,28+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395275
PNG
(N-4-[[(7R) or (7S)]-7-Methyl-4-oxo-3-(phenylamino)...)
Show SMILES C[C@@H]1CCC(=O)c2c(C1)[nH]c(c2Nc1ccccc1)-c1ccnc(NC(C)=O)c1
Show InChI InChI=1/C23H24N4O2/c1-14-8-9-19(29)21-18(12-14)27-22(23(21)26-17-6-4-3-5-7-17)16-10-11-24-20(13-16)25-15(2)28/h3-7,10-11,13-14,26-27H,8-9,12H2,1-2H3,(H,24,25,28)/t14-/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395255
PNG
((4aR,5aR or 4aS,5aS)-5a-Methyl-3-(phenylamino)-2-(...)
Show SMILES C[C@]12C[C@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccncc1
Show InChI InChI=1/C21H19N3O/c1-21-11-15(21)20(25)17-16(12-21)24-18(13-7-9-22-10-8-13)19(17)23-14-5-3-2-4-6-14/h2-10,15,23-24H,11-12H2,1H3/t15-,21+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395280
PNG
(N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-Methyl-4-oxo-3-(p...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)c2cc[nH]n2)c1
Show InChI InChI=1/C25H22N6O2/c1-25-12-16(25)23(32)20-18(13-25)29-21(22(20)28-15-5-3-2-4-6-15)14-7-9-26-19(11-14)30-24(33)17-8-10-27-31-17/h2-11,16,28-29H,12-13H2,1H3,(H,27,31)(H,26,30,33)/t16-,25+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395256
PNG
((4aS,5aS or 4aR,5aR)-5a-Methyl-3-(phenylamino)-2-(...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccncc1
Show InChI InChI=1/C21H19N3O/c1-21-11-15(21)20(25)17-16(12-21)24-18(13-7-9-22-10-8-13)19(17)23-14-5-3-2-4-6-14/h2-10,15,23-24H,11-12H2,1H3/t15-,21+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395253
PNG
(US10308629, Example 15 | rel-(4aR,5aR)-N-4-[4-oxo-...)
Show SMILES Nc1cc(CNC2=C(C(=S)Nc3ccccc3)C(=O)CC(CO)C2)ccn1
Show InChI InChI=1S/C20H22N4O2S/c21-18-10-13(6-7-22-18)11-23-16-8-14(12-25)9-17(26)19(16)20(27)24-15-4-2-1-3-5-15/h1-7,10,14,23,25H,8-9,11-12H2,(H2,21,22)(H,24,27)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395254
PNG
(US10308629, Example 16 | rel-(4aR,5aR)-5a-Methyl-3...)
Show SMILES CC1(CO)CC(O)=C(C(=S)Nc2ccccc2)C(=O)C1
Show InChI InChI=1S/C15H17NO3S/c1-15(9-17)7-11(18)13(12(19)8-15)14(20)16-10-5-3-2-4-6-10/h2-6,17-18H,7-9H2,1H3,(H,16,20)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395260
PNG
(3-(Phenylamino)-2-(pyridin-4-yl)-5,6,7,8-tetrahydr...)
Show SMILES O=C1CCC=Cc2[nH]c(c(Nc3ccccc3)c12)-c1ccncc1
Show InChI InChI=1S/C20H17N3O/c24-17-9-5-4-8-16-18(17)20(22-15-6-2-1-3-7-15)19(23-16)14-10-12-21-13-11-14/h1-4,6-8,10-13,22-23H,5,9H2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395250
PNG
(US10308629, Example 12 | rel-(4aR,5aR)-3-(Phenylam...)
Show SMILES OCC1CC(O)=C(C(=S)Nc2ccccc2)C(=O)C1
Show InChI InChI=1S/C14H15NO3S/c16-8-9-6-11(17)13(12(18)7-9)14(19)15-10-4-2-1-3-5-10/h1-5,9,16-17H,6-8H2,(H,15,19)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395263
PNG
(N-{4-[(7RS)-3-Anilino-7-methyl-4-oxo-1,4,5,6,7,8-h...)
Show SMILES CC1CCC(=O)c2c(C1)[nH]c(c2Nc1ccccc1)-c1ccnc(NC(C)=O)c1
Show InChI InChI=1/C23H24N4O2/c1-14-8-9-19(29)21-18(12-14)27-22(23(21)26-17-6-4-3-5-7-17)16-10-11-24-20(13-16)25-15(2)28/h3-7,10-11,13-14,26-27H,8-9,12H2,1-2H3,(H,24,25,28)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395282
PNG
(N-{4-[[(4aR,5aR) or (4aS,5aS)]-3-Anilino-5a-methyl...)
Show SMILES C[C@]12C[C@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)c2c(F)cccc2F)c1
Show InChI InChI=1/C28H22F2N4O2/c1-28-13-17(28)26(35)23-20(14-28)33-24(25(23)32-16-6-3-2-4-7-16)15-10-11-31-21(12-15)34-27(36)22-18(29)8-5-9-19(22)30/h2-12,17,32-33H,13-14H2,1H3,(H,31,34,36)/t17-,28+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395257
PNG
(N-4-[(4aR,5aR or 4aS,5aS)-5a-Methyl-4-oxo-3-(pheny...)
Show SMILES CC1(CO)CC(=O)C(C(=S)Nc2ccccc2)=C(C1)NCc1ccnc(N)c1
Show InChI InChI=1S/C21H24N4O2S/c1-21(13-26)10-16(24-12-14-7-8-23-18(22)9-14)19(17(27)11-21)20(28)25-15-5-3-2-4-6-15/h2-9,24,26H,10-13H2,1H3,(H2,22,23)(H,25,28)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395259
PNG
(3-(Phenylamino)-2-(pyridin-4-yl)cyclohepta[b]pyrro...)
Show SMILES O=c1ccccc2[nH]c(c(Nc3ccccc3)c12)-c1ccncc1
Show InChI InChI=1S/C20H15N3O/c24-17-9-5-4-8-16-18(17)20(22-15-6-2-1-3-7-15)19(23-16)14-10-12-21-13-11-14/h1-13,22-23H
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395272
PNG
((1S,2S)-2-Fluoro-N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)[C@@H]2C[C@@H]2F)c1
Show InChI InChI=1/C25H23FN4O2/c1-25-11-16(25)23(31)20-18(12-25)29-21(22(20)28-14-5-3-2-4-6-14)13-7-8-27-19(9-13)30-24(32)15-10-17(15)26/h2-9,15-17,28-29H,10-12H2,1H3,(H,27,30,32)/t15-,16-,17+,25+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395278
PNG
(1-Methyl-N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-methyl-4...)
Show SMILES Cn1nccc1C(=O)Nc1cc(ccn1)-c1[nH]c2C[C@]3(C)C[C@@H]3C(=O)c2c1Nc1ccccc1
Show InChI InChI=1/C26H24N6O2/c1-26-13-17(26)24(33)21-18(14-26)30-22(23(21)29-16-6-4-3-5-7-16)15-8-10-27-20(12-15)31-25(34)19-9-11-28-32(19)2/h3-12,17,29-30H,13-14H2,1-2H3,(H,27,31,34)/t17-,26+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395285
PNG
(N-{4-[[(4aS,5aS) or (4aR,5aR)]-3-anilino-5a-methyl...)
Show SMILES COc1ccc(cc1F)C(=O)Nc1cc(ccn1)-c1[nH]c2C[C@]3(C)C[C@@H]3C(=O)c2c1Nc1ccccc1
Show InChI InChI=1/C29H25FN4O3/c1-29-14-19(29)27(35)24-21(15-29)33-25(26(24)32-18-6-4-3-5-7-18)16-10-11-31-23(13-16)34-28(36)17-8-9-22(37-2)20(30)12-17/h3-13,19,32-33H,14-15H2,1-2H3,(H,31,34,36)/t19-,29+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395284
PNG
(N-{4-[[(4aR,5aR) or (4aS,5aS)]-3-anilino-5a-methyl...)
Show SMILES COc1ccc(cc1F)C(=O)Nc1cc(ccn1)-c1[nH]c2C[C@@]3(C)C[C@H]3C(=O)c2c1Nc1ccccc1
Show InChI InChI=1/C29H25FN4O3/c1-29-14-19(29)27(35)24-21(15-29)33-25(26(24)32-18-6-4-3-5-7-18)16-10-11-31-23(13-16)34-28(36)17-8-9-22(37-2)20(30)12-17/h3-13,19,32-33H,14-15H2,1-2H3,(H,31,34,36)/t19-,29+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395272
PNG
((1S,2S)-2-Fluoro-N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)[C@@H]2C[C@@H]2F)c1
Show InChI InChI=1/C25H23FN4O2/c1-25-11-16(25)23(31)20-18(12-25)29-21(22(20)28-14-5-3-2-4-6-14)13-7-8-27-19(9-13)30-24(32)15-10-17(15)26/h2-9,15-17,28-29H,10-12H2,1H3,(H,27,30,32)/t15-,16-,17+,25+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395266
PNG
(1-Fluoro-N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-methyl-4...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)C2(F)CC2)c1
Show InChI InChI=1/C25H23FN4O2/c1-24-12-16(24)22(31)19-17(13-24)29-20(21(19)28-15-5-3-2-4-6-15)14-7-10-27-18(11-14)30-23(32)25(26)8-9-25/h2-7,10-11,16,28-29H,8-9,12-13H2,1H3,(H,27,30,32)/t16-,24+/s2
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n/an/a 17n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395280
PNG
(N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-Methyl-4-oxo-3-(p...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)c2cc[nH]n2)c1
Show InChI InChI=1/C25H22N6O2/c1-25-12-16(25)23(32)20-18(13-25)29-21(22(20)28-15-5-3-2-4-6-15)14-7-9-26-19(11-14)30-24(33)17-8-10-27-31-17/h2-11,16,28-29H,12-13H2,1H3,(H,27,31)(H,26,30,33)/t16-,25+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395251
PNG
((4aR,5aR or 4aS,5aS)-3-(Phenylamino)-2-(pyridin-4-...)
Show SMILES O=C1[C@@H]2C[C@@H]2Cc2[nH]c(c(Nc3ccccc3)c12)-c1ccncc1
Show InChI InChI=1/C20H17N3O/c24-20-15-10-13(15)11-16-17(20)19(22-14-4-2-1-3-5-14)18(23-16)12-6-8-21-9-7-12/h1-9,13,15,22-23H,10-11H2/t13-,15-/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395249
PNG
(US10308629, Example 11 | rel-(4aR,7aS)-6-Methyl-3-...)
Show SMILES COC(=O)C1CC(O)=C(C(=S)Nc2ccccc2)C(=O)C1
Show InChI InChI=1S/C15H15NO4S/c1-20-15(19)9-7-11(17)13(12(18)8-9)14(21)16-10-5-3-2-4-6-10/h2-6,9,17H,7-8H2,1H3,(H,16,21)
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n/an/a 19n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395276
PNG
(2-Fluoro-2-methyl-N-4-[[(4aS,5aS) or (4aR,5aR)]-5a...)
Show SMILES CC(C)(F)C(=O)Nc1cc(ccn1)-c1[nH]c2C[C@]3(C)C[C@@H]3C(=O)c2c1Nc1ccccc1
Show InChI InChI=1/C25H25FN4O2/c1-24(2,26)23(32)30-18-11-14(9-10-27-18)20-21(28-15-7-5-4-6-8-15)19-17(29-20)13-25(3)12-16(25)22(19)31/h4-11,16,28-29H,12-13H2,1-3H3,(H,27,30,32)/t16-,25+/s2
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n/an/a 22n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395278
PNG
(1-Methyl-N-4-[[(4aS,5aS) or (4aR,5aR)]-5a-methyl-4...)
Show SMILES Cn1nccc1C(=O)Nc1cc(ccn1)-c1[nH]c2C[C@]3(C)C[C@@H]3C(=O)c2c1Nc1ccccc1
Show InChI InChI=1/C26H24N6O2/c1-26-13-17(26)24(33)21-18(14-26)30-22(23(21)29-16-6-4-3-5-7-16)15-8-10-27-20(12-15)31-25(34)19-9-11-28-32(19)2/h3-12,17,29-30H,13-14H2,1-2H3,(H,27,31,34)/t17-,26+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395262
PNG
((7RS)-2-(2-Aminopyridin-4-yl)-7-methyl-3-(phenylam...)
Show SMILES CC1CCC(=O)c2c(C1)[nH]c(c2Nc1ccccc1)-c1ccnc(N)c1
Show InChI InChI=1/C21H22N4O/c1-13-7-8-17(26)19-16(11-13)25-20(14-9-10-23-18(22)12-14)21(19)24-15-5-3-2-4-6-15/h2-6,9-10,12-13,24-25H,7-8,11H2,1H3,(H2,22,23)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395261
PNG
(2-(2-Aminopyridin-4-yl)-7-methyl-3-(phenylamino)cy...)
Show SMILES Cc1ccc(=O)c2c(Nc3ccccc3)c([nH]c2c1)-c1ccnc(N)c1
Show InChI InChI=1S/C21H18N4O/c1-13-7-8-17(26)19-16(11-13)25-20(14-9-10-23-18(22)12-14)21(19)24-15-5-3-2-4-6-15/h2-12,24-25H,1H3,(H2,22,23)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395263
PNG
(N-{4-[(7RS)-3-Anilino-7-methyl-4-oxo-1,4,5,6,7,8-h...)
Show SMILES CC1CCC(=O)c2c(C1)[nH]c(c2Nc1ccccc1)-c1ccnc(NC(C)=O)c1
Show InChI InChI=1/C23H24N4O2/c1-14-8-9-19(29)21-18(12-14)27-22(23(21)26-17-6-4-3-5-7-17)16-10-11-24-20(13-16)25-15(2)28/h3-7,10-11,13-14,26-27H,8-9,12H2,1-2H3,(H,24,25,28)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395268
PNG
(N-4-[rel-(4aS,5aR)-5a-Methyl-4,6-dioxo-3-(phenylam...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(Nc3ccccc3)c([nH]c1C2=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1/C25H22N4O3/c1-25-12-16(25)22(30)18-20(27-15-5-3-2-4-6-15)19(29-21(18)23(25)31)14-9-10-26-17(11-14)28-24(32)13-7-8-13/h2-6,9-11,13,16,27,29H,7-8,12H2,1H3,(H,26,28,32)/t16-,25-/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395248
PNG
(US10308629, Example 10 | rel-(5R,7S)-2-(3-Fluoropy...)
Show SMILES CC1(C)[C@H]2C[C@@H]1C(NCc1ccncc1F)=C(C(=S)Nc1ccccc1)C2=O
Show InChI InChI=1S/C22H22FN3OS/c1-22(2)15-10-16(22)20(27)18(21(28)26-14-6-4-3-5-7-14)19(15)25-11-13-8-9-24-12-17(13)23/h3-9,12,15-16,25H,10-11H2,1-2H3,(H,26,28)/t15-,16+/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395270
PNG
(1-Methyl-N-4-[rel-(4aS,5aR)-5a-methyl-4,6-dioxo-3-...)
Show SMILES Cn1ccc(n1)C(=O)Nc1cc(ccn1)-c1[nH]c2c(c1Nc1ccccc1)C(=O)[C@H]1C[C@@]1(C)C2=O
Show InChI InChI=1/C26H22N6O3/c1-26-13-16(26)23(33)19-21(28-15-6-4-3-5-7-15)20(30-22(19)24(26)34)14-8-10-27-18(12-14)29-25(35)17-9-11-32(2)31-17/h3-12,16,28,30H,13H2,1-2H3,(H,27,29,35)/t16-,26-/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395258
PNG
(N-4-[(4aS,5aS or 4aR,5aR)-5a-Methyl-4-oxo-3-(pheny...)
Show SMILES CC(=O)Nc1cc(ccn1)-c1[nH]c2C[C@@]3(C)C[C@H]3C(=O)c2c1Nc1ccccc1
Show InChI InChI=1/C23H22N4O2/c1-13(28)25-18-10-14(8-9-24-18)20-21(26-15-6-4-3-5-7-15)19-17(27-20)12-23(2)11-16(23)22(19)29/h3-10,16,26-27H,11-12H2,1-2H3,(H,24,25,28)/t16-,23+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395267
PNG
(1-Fluoro-N-4-[[(4aR,5aR) or (4aS,5aS)]-5a-methyl-4...)
Show SMILES C[C@]12C[C@H]1C(=O)c1c(C2)[nH]c(c1Nc1ccccc1)-c1ccnc(NC(=O)C2(F)CC2)c1
Show InChI InChI=1/C25H23FN4O2/c1-24-12-16(24)22(31)19-17(13-24)29-20(21(19)28-15-5-3-2-4-6-15)14-7-10-27-18(11-14)30-23(32)25(26)8-9-25/h2-7,10-11,16,28-29H,8-9,12-13H2,1H3,(H,27,30,32)/t16-,24+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395276
PNG
(2-Fluoro-2-methyl-N-4-[[(4aS,5aS) or (4aR,5aR)]-5a...)
Show SMILES CC(C)(F)C(=O)Nc1cc(ccn1)-c1[nH]c2C[C@]3(C)C[C@@H]3C(=O)c2c1Nc1ccccc1
Show InChI InChI=1/C25H25FN4O2/c1-24(2,26)23(32)30-18-11-14(9-10-27-18)20-21(28-15-7-5-4-6-8-15)19-17(29-20)13-25(3)12-16(25)22(19)31/h4-11,16,28-29H,12-13H2,1-3H3,(H,27,30,32)/t16-,25+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395244
PNG
(N-4-[rel-(5R,7S)-6,6-Dimethyl-4-oxo-3-(phenylamino...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(=O)c1c(Nc3ccccc3)c([nH]c21)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1/C26H26N4O2/c1-26(2)17-13-18(26)24(31)20-22(17)30-21(23(20)28-16-6-4-3-5-7-16)15-10-11-27-19(12-15)29-25(32)14-8-9-14/h3-7,10-12,14,17-18,28,30H,8-9,13H2,1-2H3,(H,27,29,32)/t17-,18+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395245
PNG
(US10308629, Example 7 | methyl 4-[rel-(5R,7S)-6,6-...)
Show SMILES COC(=O)Nc1cc(ccn1)-c1[nH]c2[C@H]3C[C@@H](C(=O)c2c1Nc1ccccc1)C3(C)C
Show InChI InChI=1/C24H24N4O3/c1-24(2)15-12-16(24)22(29)18-20(15)28-19(21(18)26-14-7-5-4-6-8-14)13-9-10-25-17(11-13)27-23(30)31-3/h4-11,15-16,26,28H,12H2,1-3H3,(H,25,27,30)/t15-,16+/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395271
PNG
(4-Fluoro-3-methoxy-N-4-[rel-(4aS,5aR)-5a-methyl-4,...)
Show SMILES COc1cc(ccc1F)C(=O)Nc1cc(ccn1)-c1[nH]c2c(c1Nc1ccccc1)C(=O)[C@H]1C[C@@]1(C)C2=O
Show InChI InChI=1/C29H23FN4O4/c1-29-14-18(29)26(35)22-24(32-17-6-4-3-5-7-17)23(34-25(22)27(29)36)15-10-11-31-21(13-15)33-28(37)16-8-9-19(30)20(12-16)38-2/h3-13,18,32,34H,14H2,1-2H3,(H,31,33,37)/t18-,29-/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395269
PNG
(N-{4-[rel-(4aR,5aS)-3-Anilino-5a-methyl-4,6-dioxo-...)
Show SMILES CC1(CC1)C(=O)Nc1cc(ccn1)-c1[nH]c2c(c1Nc1ccccc1)C(=O)[C@@H]1C[C@]1(C)C2=O
Show InChI InChI=1/C26H24N4O3/c1-25(9-10-25)24(33)29-17-12-14(8-11-27-17)19-20(28-15-6-4-3-5-7-15)18-21(30-19)23(32)26(2)13-16(26)22(18)31/h3-8,11-12,16,28,30H,9-10,13H2,1-2H3,(H,27,29,33)/t16-,26-/s2
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395243
PNG
(N-4-[rel-(5R,7S)-6,6-Dimethyl-4-oxo-3-(phenylamino...)
Show SMILES CC(=O)Nc1cc(ccn1)-c1[nH]c2[C@H]3C[C@@H](C(=O)c2c1Nc1ccccc1)C3(C)C
Show InChI InChI=1/C24H24N4O2/c1-13(29)26-18-11-14(9-10-25-18)20-22(27-15-7-5-4-6-8-15)19-21(28-20)16-12-17(23(19)30)24(16,2)3/h4-11,16-17,27-28H,12H2,1-3H3,(H,25,26,29)/t16-,17+/s2
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n/an/a 115n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395265
PNG
(1-Fluoro-N-4-[rel-(4aS,5aR)-5a-methyl-4,6-dioxo-3-...)
Show SMILES C[C@@]12C[C@@H]1C(=O)c1c(Nc3ccccc3)c([nH]c1C2=O)-c1ccnc(NC(=O)C2(F)CC2)c1
Show InChI InChI=1/C25H21FN4O3/c1-24-12-15(24)21(31)17-19(28-14-5-3-2-4-6-14)18(30-20(17)22(24)32)13-7-10-27-16(11-13)29-23(33)25(26)8-9-25/h2-7,10-11,15,28,30H,8-9,12H2,1H3,(H,27,29,33)/t15-,24-/s2
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n/an/a 133n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395239
PNG
(US10308629, Example 1 | rel-(5R,7S)-6,6-Dimethyl-3...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(=O)C(C(=S)Nc1ccccc1)=C2O
Show InChI InChI=1S/C16H17NO2S/c1-16(2)10-8-11(16)14(19)12(13(10)18)15(20)17-9-6-4-3-5-7-9/h3-7,10-11,18H,8H2,1-2H3,(H,17,20)/t10-,11+/m1/s1
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n/an/a 146n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395247
PNG
(1-cyclopropyl-3-4-[rel-(5R,7S)-6,6-Dimethyl-4-oxo-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(=O)c1c(Nc3ccccc3)c([nH]c21)-c1ccnc(NC(=O)NC2CC2)c1
Show InChI InChI=1/C26H27N5O2/c1-26(2)17-13-18(26)24(32)20-22(17)31-21(23(20)28-15-6-4-3-5-7-15)14-10-11-27-19(12-14)30-25(33)29-16-8-9-16/h3-7,10-12,16-18,28,31H,8-9,13H2,1-2H3,(H2,27,29,30,33)/t17-,18+/s2
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n/an/a 240n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395246
PNG
(1-4-[rel-(5R,7S)-6,6-Dimethyl-4-oxo-3-(phenylamino...)
Show SMILES CCNC(=O)Nc1cc(ccn1)-c1[nH]c2[C@H]3C[C@@H](C(=O)c2c1Nc1ccccc1)C3(C)C
Show InChI InChI=1/C25H27N5O2/c1-4-26-24(32)29-18-12-14(10-11-27-18)20-22(28-15-8-6-5-7-9-15)19-21(30-20)16-13-17(23(19)31)25(16,2)3/h5-12,16-17,28,30H,4,13H2,1-3H3,(H2,26,27,29,32)/t16-,17+/s2
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n/an/a 375n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395264
PNG
(N-{4-[rel-(4aR,5aR)-3-Anilino-5a-methyl-4-oxo-1,4,...)
Show SMILES CC1(COS(C)(=O)=O)Cc2[nH]c(c(Nc3ccccc3)c2C(=O)C1)-c1ccnc(NS(C)(=O)=O)c1
Show InChI InChI=1/C23H26N4O6S2/c1-23(14-33-35(3,31)32)12-17-20(18(28)13-23)22(25-16-7-5-4-6-8-16)21(26-17)15-9-10-24-19(11-15)27-34(2,29)30/h4-11,25-26H,12-14H2,1-3H3,(H,24,27)
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n/an/a 630n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395241
PNG
((5R,7S or 5S,7R)-2-(2-Aminopyridin-4-yl)-6,6-dimet...)
Show SMILES CC1(C)[C@H]2C[C@@H]1C(=O)c1c(Nc3ccccc3)c([nH]c21)-c1ccnc(N)c1
Show InChI InChI=1/C22H22N4O/c1-22(2)14-11-15(22)21(27)17-19(14)26-18(12-8-9-24-16(23)10-12)20(17)25-13-6-4-3-5-7-13/h3-10,14-15,25-26H,11H2,1-2H3,(H2,23,24)/t14-,15+/s2
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n/an/a 648n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395240
PNG
(US10308629, Example 2 | rel-(5R,7S)-2-(2-Aminopyri...)
Show SMILES CC1(C)[C@H]2C[C@@H]1C(NCc1ccnc(N)c1)=C(C(=S)Nc1ccccc1)C2=O
Show InChI InChI=1S/C22H24N4OS/c1-22(2)15-11-16(22)20(27)18(21(28)26-14-6-4-3-5-7-14)19(15)25-12-13-8-9-24-17(23)10-13/h3-10,15-16,25H,11-12H2,1-2H3,(H2,23,24)(H,26,28)/t15-,16+/m1/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM395241
PNG
((5R,7S or 5S,7R)-2-(2-Aminopyridin-4-yl)-6,6-dimet...)
Show SMILES CC1(C)[C@H]2C[C@@H]1C(=O)c1c(Nc3ccccc3)c([nH]c21)-c1ccnc(N)c1
Show InChI InChI=1/C22H22N4O/c1-22(2)14-11-15(22)21(27)17-19(14)26-18(12-8-9-24-16(23)10-12)20(17)25-13-6-4-3-5-7-13/h3-10,14-15,25-26H,11H2,1-2H3,(H2,23,24)/t14-,15+/s2
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n/an/a 2.93E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Bub1-inhibitory activities of compounds described in the present invention were quantified using a time-resolved fluorescence energy transfer (TR-FRE...


US Patent US10308629 (2019)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%