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Compile Data Set for Download or QSAR

Found 1049 hits with Last Name = 'martin' and Initial = 'nm'   
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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50348452
PNG
(AZD-8055 | CHEMBL1801204 | US9102670, 1a)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells


Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174595
PNG
(US9102670, 14a)
Show SMILES COc1ccc(cc1C(O)=O)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1S/C25H29N5O5/c1-15-13-34-10-8-29(15)23-18-5-6-20(17-4-7-21(33-3)19(12-17)24(31)32)26-22(18)27-25(28-23)30-9-11-35-14-16(30)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,31,32)/t15-,16-/m0/s1
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n/an/a 0.150n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174368
PNG
(US9102670, 1cg)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H29N5O3/c1-15-14-31-11-10-29(15)23-20-8-9-21(18-4-6-19(30)7-5-18)25-22(20)26-24(27-23)28-12-16(2)32-17(3)13-28/h4-9,15-17,30H,10-14H2,1-3H3/t15-,16-,17+/m0/s1
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n/an/a 0.260n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174414
PNG
(US9102670, 1du)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNS(C)(=O)=O)cc1
Show InChI InChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(20-6-4-19(5-7-20)14-26-36(3,32)33)27-23(21)28-25(29-24)31-11-13-35-16-18(31)2/h4-9,17-18,26H,10-16H2,1-3H3/t17-,18-/m0/s1
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n/an/a 0.390n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 2 (PARP2)


(Mus musculus (Mouse))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 1n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been used to identify inhibitors of PARP-2. PARP-2 protein (recombinant) was bound down by a PARP-2 sp...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174467
PNG
(US9102670, 4a)
Show SMILES CNCc1ccc(cc1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1S/C25H32N6O2/c1-17-15-32-12-10-30(17)24-21-8-9-22(20-6-4-19(5-7-20)14-26-3)27-23(21)28-25(29-24)31-11-13-33-16-18(31)2/h4-9,17-18,26H,10-16H2,1-3H3/t17-,18-/m0/s1
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n/an/a 1.60n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174288
PNG
(US9102670, 1c)
Show SMILES CCC1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(OC)c(CO)c1
Show InChI InChI=1S/C27H35N5O3/c1-4-21-7-5-6-12-32(21)27-29-25-22(26(30-27)31-13-14-35-17-18(31)2)9-10-23(28-25)19-8-11-24(34-3)20(15-19)16-33/h8-11,15,18,21,33H,4-7,12-14,16-17H2,1-3H3/t18-,21?/m0/s1
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n/an/a 1.84n/an/an/an/an/an/a



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174287
PNG
(US9102670, 1b)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOC[C@@H]1C
Show InChI InChI=1S/C26H33N5O4/c1-16-15-34-10-9-31(16)25-21-6-7-22(19-5-8-23(33-4)20(11-19)14-32)27-24(21)28-26(29-25)30-12-17(2)35-18(3)13-30/h5-8,11,16-18,32H,9-10,12-15H2,1-4H3/t16-,17-,18+/m0/s1
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n/an/a 1.85n/an/an/an/an/an/a



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174471
PNG
(US9102670, 4e)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNC2CCOCC2)cc1
Show InChI InChI=1S/C29H38N6O3/c1-20-18-37-15-11-34(20)28-25-7-8-26(31-27(25)32-29(33-28)35-12-16-38-19-21(35)2)23-5-3-22(4-6-23)17-30-24-9-13-36-14-10-24/h3-8,20-21,24,30H,9-19H2,1-2H3/t20-,21-/m0/s1
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n/an/a 1.90n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174472
PNG
(US9102670, 4f)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNCCO)cc1
Show InChI InChI=1S/C26H34N6O3/c1-18-16-34-13-10-31(18)25-22-7-8-23(21-5-3-20(4-6-21)15-27-9-12-33)28-24(22)29-26(30-25)32-11-14-35-17-19(32)2/h3-8,18-19,27,33H,9-17H2,1-2H3/t18-,19-/m0/s1
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n/an/a 1.97n/an/an/an/an/an/a



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Bioorg Med Chem Lett 18: 3942-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.025
BindingDB Entry DOI: 10.7270/Q2FF3QPX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27570
PNG
(4-[(4-fluoro-3-{[4-(oxolan-3-ylcarbonyl)piperazin-...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCOC1
Show InChI InChI=1S/C25H25FN4O4/c26-21-6-5-16(14-22-18-3-1-2-4-19(18)23(31)28-27-22)13-20(21)25(33)30-10-8-29(9-11-30)24(32)17-7-12-34-15-17/h1-6,13,17H,7-12,14-15H2,(H,28,31)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27567
PNG
(4-({3-[(4-cyclopentanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCC1
Show InChI InChI=1S/C26H27FN4O3/c27-22-10-9-17(16-23-19-7-3-4-8-20(19)24(32)29-28-23)15-21(22)26(34)31-13-11-30(12-14-31)25(33)18-5-1-2-6-18/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27546
PNG
(4-[(3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}...)
Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H22N6O2/c31-22-20-8-2-1-7-19(20)21(27-28-22)16-17-5-3-6-18(15-17)23(32)29-11-13-30(14-12-29)24-25-9-4-10-26-24/h1-10,15H,11-14,16H2,(H,28,31)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27545
PNG
(4-[(4-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]ca...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C25H22FN5O2/c26-21-9-8-17(16-22-18-5-1-2-6-19(18)24(32)29-28-22)15-20(21)25(33)31-13-11-30(12-14-31)23-7-3-4-10-27-23/h1-10,15H,11-14,16H2,(H,29,32)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174293
PNG
(US9102670, 1h)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(O)c1
Show InChI InChI=1S/C23H27N5O3/c1-15-13-30-10-8-27(15)22-19-6-7-20(17-4-3-5-18(29)12-17)24-21(19)25-23(26-22)28-9-11-31-14-16(28)2/h3-7,12,15-16,29H,8-11,13-14H2,1-2H3/t15-,16-/m0/s1
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n/an/a 2.10n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174289
PNG
(US9102670, 1d)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccccc1
Show InChI InChI=1S/C23H27N5O2/c1-16-14-29-12-10-27(16)22-19-8-9-20(18-6-4-3-5-7-18)24-21(19)25-23(26-22)28-11-13-30-15-17(28)2/h3-9,16-17H,10-15H2,1-2H3/t16-,17-/m0/s1
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n/an/a 2.45n/an/an/an/an/an/a



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50310989
PNG
((5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholin...)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1
Show InChI InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells


Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174413
PNG
(US9102670, 1dt)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc2CNC(=O)c2c1
Show InChI InChI=1S/C25H28N6O3/c1-15-13-33-9-7-30(15)23-19-5-6-21(17-3-4-18-12-26-24(32)20(18)11-17)27-22(19)28-25(29-23)31-8-10-34-14-16(31)2/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,26,32)/t15-,16-/m0/s1
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n/an/a 2.60n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174686
PNG
(US9102670, 18ca)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCNCC1)N1CCOC[C@@H]1C
Show InChI InChI=1S/C24H30N6O3/c1-16-15-33-12-11-30(16)23-19-4-5-20(17-3-6-21(32-2)18(13-17)14-31)26-22(19)27-24(28-23)29-9-7-25-8-10-29/h3-6,13,16,25,31H,7-12,14-15H2,1-2H3/t16-/m0/s1
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n/an/a 2.60n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174472
PNG
(US9102670, 4f)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNCCO)cc1
Show InChI InChI=1S/C26H34N6O3/c1-18-16-34-13-10-31(18)25-22-7-8-23(21-5-3-20(4-6-21)15-27-9-12-33)28-24(22)29-26(30-25)32-11-14-35-17-19(32)2/h3-8,18-19,27,33H,9-17H2,1-2H3/t18-,19-/m0/s1
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n/an/a<2.70n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174347
PNG
(US9102670, 1bl)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H26N6O2/c1-16-14-31-11-9-29(16)23-20-7-8-21(19-5-3-18(13-25)4-6-19)26-22(20)27-24(28-23)30-10-12-32-15-17(30)2/h3-8,16-17H,9-12,14-15H2,1-2H3/t16-,17-/m0/s1
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n/an/a 2.70n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50429701
PNG
(AZD-2014 | CHEMBL2336325 | US9102670, 1ap)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells


Bioorg Med Chem Lett 23: 1212-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.019
BindingDB Entry DOI: 10.7270/Q2N29Z97
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27547
PNG
(4-[(4-fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C24H21FN6O2/c25-20-7-6-16(15-21-17-4-1-2-5-18(17)22(32)29-28-21)14-19(20)23(33)30-10-12-31(13-11-30)24-26-8-3-9-27-24/h1-9,14H,10-13,15H2,(H,29,32)
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n/an/a 3n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27569
PNG
(4-[(4-fluoro-3-{[4-(oxolan-2-ylcarbonyl)piperazin-...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C25H25FN4O4/c26-20-8-7-16(15-21-17-4-1-2-5-18(17)23(31)28-27-21)14-19(20)24(32)29-9-11-30(12-10-29)25(33)22-6-3-13-34-22/h1-2,4-5,7-8,14,22H,3,6,9-13,15H2,(H,28,31)
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n/an/a 3n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174712
PNG
(US9102670, 18db)
Show SMILES CNCCOc1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(OC)c(CO)c1
Show InChI InChI=1S/C23H29N5O4/c1-15-14-31-11-9-28(15)22-18-5-6-19(16-4-7-20(30-3)17(12-16)13-29)25-21(18)26-23(27-22)32-10-8-24-2/h4-7,12,15,24,29H,8-11,13-14H2,1-3H3/t15-/m0/s1
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n/an/a 3.10n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50429706
PNG
(CHEMBL2336320 | US9102670, 14b)
Show SMILES COc1ccc(cc1C(N)=O)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1S/C25H30N6O4/c1-15-13-34-10-8-30(15)24-18-5-6-20(17-4-7-21(33-3)19(12-17)22(26)32)27-23(18)28-25(29-24)31-9-11-35-14-16(31)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H2,26,32)/t15-,16-/m0/s1
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n/an/a 3.20n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174418
PNG
(US9102670, 1dy)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc2CC(=O)Nc2c1
Show InChI InChI=1S/C25H28N6O3/c1-15-13-33-9-7-30(15)24-19-5-6-20(17-3-4-18-12-22(32)26-21(18)11-17)27-23(19)28-25(29-24)31-8-10-34-14-16(31)2/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,26,32)/t15-,16-/m0/s1
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n/an/a 3.5n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165496
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Cc1cc(O)n(c1O)-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-8,10,25,27H,9H2,1H3,(H,23,26)
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n/an/a 3.80n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174514
PNG
(US9102670, 4av)
Show SMILES CCN(CC)CCCNCc1cc(ccc1OC)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
Show InChI InChI=1S/C32H47N7O3/c1-6-37(7-2)14-8-13-33-20-26-19-25(9-12-29(26)40-5)28-11-10-27-30(34-28)35-32(39-16-18-42-22-24(39)4)36-31(27)38-15-17-41-21-23(38)3/h9-12,19,23-24,33H,6-8,13-18,20-22H2,1-5H3/t23-,24-/m0/s1
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n/an/a 3.80n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27563
PNG
(4-[(3-{[4-(cyclopropylmethyl)piperazin-1-yl]carbon...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C24H25FN4O2/c25-21-8-7-17(14-22-18-3-1-2-4-19(18)23(30)27-26-22)13-20(21)24(31)29-11-9-28(10-12-29)15-16-5-6-16/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,27,30)
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n/an/a 4n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165488
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1N1C(=O)CCCC1=O
Show InChI InChI=1S/C20H16FN3O3/c21-15-9-8-12(11-17(15)24-18(25)6-3-7-19(24)26)10-16-13-4-1-2-5-14(13)20(27)23-22-16/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,23,27)
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n/an/a 4.10n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174602
PNG
(US9102670, 15a)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(NS(=O)(=O)CCO)c1
Show InChI InChI=1S/C25H32N6O5S/c1-17-15-35-11-8-30(17)24-21-6-7-22(19-4-3-5-20(14-19)29-37(33,34)13-10-32)26-23(21)27-25(28-24)31-9-12-36-16-18(31)2/h3-7,14,17-18,29,32H,8-13,15-16H2,1-2H3/t17-,18-/m0/s1
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n/an/a 4.30n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174290
PNG
(US9102670, 1e)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H27N5O3/c1-15-13-30-11-9-27(15)22-19-7-8-20(17-3-5-18(29)6-4-17)24-21(19)25-23(26-22)28-10-12-31-14-16(28)2/h3-8,15-16,29H,9-14H2,1-2H3/t15-,16-/m0/s1
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n/an/a 4.40n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174360
PNG
(US9102670, 1by)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CO)cc1
Show InChI InChI=1S/C25H31N5O3/c1-16-15-32-11-10-30(16)24-21-8-9-22(20-6-4-19(14-31)5-7-20)26-23(21)27-25(28-24)29-12-17(2)33-18(3)13-29/h4-9,16-18,31H,10-15H2,1-3H3/t16-,17-,18+/m0/s1
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n/an/a 4.60n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174703
PNG
(US9102670, 18cs)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N(CCO)C(C)C)N1CCOC[C@@H]1C
Show InChI InChI=1S/C25H33N5O4/c1-16(2)29(9-11-31)25-27-23-20(24(28-25)30-10-12-34-15-17(30)3)6-7-21(26-23)18-5-8-22(33-4)19(13-18)14-32/h5-8,13,16-17,31-32H,9-12,14-15H2,1-4H3/t17-/m0/s1
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n/an/a 4.70n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174439
PNG
(US9102670, 3e)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(c1)C(=O)NCCF
Show InChI InChI=1S/C26H31FN6O3/c1-17-15-35-12-10-32(17)24-21-6-7-22(19-4-3-5-20(14-19)25(34)28-9-8-27)29-23(21)30-26(31-24)33-11-13-36-16-18(33)2/h3-7,14,17-18H,8-13,15-16H2,1-2H3,(H,28,34)/t17-,18-/m0/s1
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n/an/a 4.70n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174424
PNG
(US9102670, 1ee)
Show SMILES C[C@H]1COCCN1c1nc(nc2nc(ccc12)-c1cccc(NS(C)(=O)=O)c1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O4S/c1-16-15-33-13-10-29(16)22-19-6-7-20(17-4-3-5-18(14-17)27-34(2,30)31)24-21(19)25-23(26-22)28-8-11-32-12-9-28/h3-7,14,16,27H,8-13,15H2,1-2H3/t16-/m0/s1
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n/an/a 4.80n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174767
PNG
(US9102670, 1de)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc2c(NCCNC2=O)c1
Show InChI InChI=1S/C26H31N7O3/c1-16-14-35-11-9-32(16)24-20-5-6-21(18-3-4-19-22(13-18)27-7-8-28-25(19)34)29-23(20)30-26(31-24)33-10-12-36-15-17(33)2/h3-6,13,16-17,27H,7-12,14-15H2,1-2H3,(H,28,34)/t16-,17-/m0/s1
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n/an/a 4.90n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177440
PNG
(4-(3-(1-cyclohexyl-1,4-diazepane-4-carbonyl)-4-flu...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCN(CC1)C1CCCCC1
Show InChI InChI=1S/C27H31FN4O2/c28-24-12-11-19(18-25-21-9-4-5-10-22(21)26(33)30-29-25)17-23(24)27(34)32-14-6-13-31(15-16-32)20-7-2-1-3-8-20/h4-5,9-12,17,20H,1-3,6-8,13-16,18H2,(H,30,33)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177446
PNG
(4-(3-(1-(cyclopropylmethyl)-1,4-diazepane-4-carbon...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCN(CC2CC2)CC1
Show InChI InChI=1S/C25H27FN4O2/c26-22-9-8-18(15-23-19-4-1-2-5-20(19)24(31)28-27-23)14-21(22)25(32)30-11-3-10-29(12-13-30)16-17-6-7-17/h1-2,4-5,8-9,14,17H,3,6-7,10-13,15-16H2,(H,28,31)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM174291
PNG
(US9102670, 1f)
Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(C)cc1
Show InChI InChI=1S/C24H29N5O2/c1-16-4-6-19(7-5-16)21-9-8-20-22(25-21)26-24(29-11-13-31-15-18(29)3)27-23(20)28-10-12-30-14-17(28)2/h4-9,17-18H,10-15H2,1-3H3/t17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/a25



KUDOS PHARMACEUTICALS LIMITED

US Patent


Assay Description
The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...


US Patent US9102670 (2015)


BindingDB Entry DOI: 10.7270/Q26M35MZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27565
PNG
(4-({4-fluoro-3-[(4-propanoylpiperazin-1-yl)carbony...)
Show SMILES CCC(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C23H23FN4O3/c1-2-21(29)27-9-11-28(12-10-27)23(31)18-13-15(7-8-19(18)24)14-20-16-5-3-4-6-17(16)22(30)26-25-20/h3-8,13H,2,9-12,14H2,1H3,(H,26,30)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27562
PNG
(4-({3-[(4-butylpiperazin-1-yl)carbonyl]-4-fluoroph...)
Show SMILES CCCCN1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H27FN4O2/c1-2-3-10-28-11-13-29(14-12-28)24(31)20-15-17(8-9-21(20)25)16-22-18-6-4-5-7-19(18)23(30)27-26-22/h4-9,15H,2-3,10-14,16H2,1H3,(H,27,30)
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n/an/a 5n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27553
PNG
(4-({4-fluoro-3-[(4-phenylpiperazin-1-yl)carbonyl]p...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C26H23FN4O2/c27-23-11-10-18(17-24-20-8-4-5-9-21(20)25(32)29-28-24)16-22(23)26(33)31-14-12-30(13-15-31)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,29,32)
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n/an/a 5n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


J Med Chem 51: 6581-91 (2008)


Article DOI: 10.1021/jm8001263
BindingDB Entry DOI: 10.7270/Q2BP014T
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50177458
PNG
(4-(4-fluoro-3-(1-propyl-1,4-diazepane-4-carbonyl)b...)
Show SMILES CCCN1CCCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C24H27FN4O2/c1-2-10-28-11-5-12-29(14-13-28)24(31)20-15-17(8-9-21(20)25)16-22-18-6-3-4-7-19(18)23(30)27-26-22/h3-4,6-9,15H,2,5,10-14,16H2,1H3,(H,27,30)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Bioorg Med Chem Lett 16: 1040-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.081
BindingDB Entry DOI: 10.7270/Q25T3K12
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165486
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1ccc(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C19H14FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-8,10,24-25H,9H2,(H,22,26)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165497
PNG
(3-[2-Fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylme...)
Show SMILES Oc1c2Cc2c(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1S/C20H14FN3O3/c21-15-6-5-10(8-17(15)24-19(26)13-9-14(13)20(24)27)7-16-11-3-1-2-4-12(11)18(25)23-22-16/h1-6,8,26-27H,7,9H2,(H,23,25)
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n/an/a 5n/an/an/an/an/an/a



KuDOS Horsham Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)


Bioorg Med Chem Lett 15: 2235-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.026
BindingDB Entry DOI: 10.7270/Q2QV3M0B
More data for this
Ligand-Target Pair
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