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Compile Data Set for Download or QSAR

Found 307 hits of ic50 data for polymerid = 65   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243393
PNG
(Preparation of 5-chloro-N4-2-(isopropylsulfonyl)ph...)
Show SMILES COc1cc2C(C)NCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-14(2)34(31,32)22-8-6-5-7-19(22)28-23-18(25)13-27-24(30-23)29-20-11-16-9-10-26-15(3)17(16)12-21(20)33-4/h5-8,11-15,26H,9-10H2,1-4H3,(H2,27,28,29,30)
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n/an/a 0.300n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116696
PNG
(CHEMBL3608534 | US10053458, 52)
Show SMILES COc1cc2CN(CCO)CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O4S/c1-17(2)37(34,35)24-9-5-4-8-21(24)29-25-20(27)15-28-26(31-25)30-22-13-18-7-6-10-32(11-12-33)16-19(18)14-23(22)36-3/h4-5,8-9,13-15,17,33H,6-7,10-12,16H2,1-3H3,(H2,28,29,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116699
PNG
(CHEMBL3608642 | US10053458, 53)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C29H37ClN6O3S/c1-19(2)40(37,38)27-9-5-4-8-24(27)33-28-23(30)17-32-29(35-28)34-25-15-20-7-6-14-36(22-10-12-31-13-11-22)18-21(20)16-26(25)39-3/h4-5,8-9,15-17,19,22,31H,6-7,10-14,18H2,1-3H3,(H2,32,33,34,35)
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n/an/a 1n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116680
PNG
(CHEMBL3608523 | US10053458, 56)
Show SMILES COc1cc2CCCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-9-5-4-8-19(22)28-23-18(25)14-27-24(30-23)29-20-11-17-13-26-10-6-7-16(17)12-21(20)33-3/h4-5,8-9,11-12,14-15,26H,6-7,10,13H2,1-3H3,(H2,27,28,29,30)
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n/an/a 1n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM175253
PNG
(US9115140, I-131)
Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(F)c(cc3OC(C)C)C3CCN(C)CC3)nc12)C(N)=O
Show InChI InChI=1S/C28H31FN6O3S/c1-15(2)38-21-12-18(16-7-10-35(3)11-8-16)19(29)13-20(21)33-28-32-14-22-24(34-28)23(25(39-22)26(30)36)17-6-5-9-31-27(17)37-4/h5-6,9,12-16H,7-8,10-11H2,1-4H3,(H2,30,36)(H,32,33,34)
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n/an/a 1n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0....


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116693
PNG
(CHEMBL3608531 | US10053458, 51)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(=O)CO
Show InChI InChI=1S/C26H30ClN5O5S/c1-16(2)38(35,36)23-9-5-4-8-20(23)29-25-19(27)13-28-26(31-25)30-21-11-17-7-6-10-32(24(34)15-33)14-18(17)12-22(21)37-3/h4-5,8-9,11-13,16,33H,6-7,10,14-15H2,1-3H3,(H2,28,29,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243388
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES CC(C)COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O3S/c1-16(2)15-35-23-12-19-13-28-10-9-18(19)11-22(23)31-26-29-14-20(27)25(32-26)30-21-7-5-6-8-24(21)36(33,34)17(3)4/h5-8,11-12,14,16-17,28H,9-10,13,15H2,1-4H3,(H2,29,30,31,32)
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n/an/a 1.20n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116685
PNG
(CHEMBL3608644 | US10053458, 54)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCOCC1
Show InChI InChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)27-9-5-4-8-24(27)32-28-23(30)17-31-29(34-28)33-25-15-20-7-6-12-35(22-10-13-39-14-11-22)18-21(20)16-26(25)38-3/h4-5,8-9,15-17,19,22H,6-7,10-14,18H2,1-3H3,(H2,31,32,33,34)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243386
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES CC(C)Oc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H30ClN5O3S/c1-15(2)34-22-12-18-13-27-10-9-17(18)11-21(22)30-25-28-14-19(26)24(31-25)29-20-7-5-6-8-23(20)35(32,33)16(3)4/h5-8,11-12,14-16,27H,9-10,13H2,1-4H3,(H2,28,29,30,31)
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n/an/a 1.30n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243432
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CCNC(C)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-14(2)34(31,32)22-8-6-5-7-19(22)28-23-18(25)13-27-24(30-23)29-20-12-17-15(3)26-10-9-16(17)11-21(20)33-4/h5-8,11-15,26H,9-10H2,1-4H3,(H2,27,28,29,30)
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n/an/a 1.30n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116683
PNG
(CHEMBL3608526 | US10053458, 49)
Show SMILES CCN1CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
Show InChI InChI=1S/C26H32ClN5O3S/c1-5-32-12-8-9-18-13-22(23(35-4)14-19(18)16-32)30-26-28-15-20(27)25(31-26)29-21-10-6-7-11-24(21)36(33,34)17(2)3/h6-7,10-11,13-15,17H,5,8-9,12,16H2,1-4H3,(H2,28,29,30,31)
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n/an/a 1.30n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM199945
PNG
(US9226923, 3)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CC2(C1)CCNCC2)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C24H26Cl2FN5O/c1-14(21-18(25)2-3-19(27)22(21)26)33-20-8-15(11-30-23(20)28)16-12-31-32(13-16)17-9-24(10-17)4-6-29-7-5-24/h2-3,8,11-14,17,29H,4-7,9-10H2,1H3,(H2,28,30)/t14-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Nanjing Allgen Pharma Co. Ltd.

US Patent


Assay Description
The inhibitory activities of compounds of Formula I were assay at Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa., USA. Human ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193475
PNG
(US9199944, 57)
Show SMILES CCNC(=O)N1CCN(CC1)c1ccc(Nc2nc(Nc3ccc(cc3OC)N3CCN(CC3)C(C)=O)ncc2C(F)(F)F)c(OC)c1
Show InChI InChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)22-6-8-25(27(18-22)47-3)38-29-24(32(33,34)35)20-37-30(40-29)39-26-9-7-23(19-28(26)48-4)42-12-10-41(11-13-42)21(2)45/h6-9,18-20H,5,10-17H2,1-4H3,(H,36,46)(H2,37,38,39,40)
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n/an/a 2n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193476
PNG
(US9199944, 58)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(CC2)C(=O)CO)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C31H37F3N8O5/c1-20(44)39-8-10-40(11-9-39)22-5-7-25(27(17-22)47-3)37-30-35-18-23(31(32,33)34)29(38-30)36-24-6-4-21(16-26(24)46-2)41-12-14-42(15-13-41)28(45)19-43/h4-7,16-18,43H,8-15,19H2,1-3H3,(H2,35,36,37,38)
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n/an/a 2n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243401
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2c(CCNC2(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H30ClN5O3S/c1-15(2)35(32,33)22-9-7-6-8-19(22)29-23-18(26)14-27-24(31-23)30-20-12-16-10-11-28-25(3,4)17(16)13-21(20)34-5/h6-9,12-15,28H,10-11H2,1-5H3,(H2,27,29,30,31)
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n/an/a 2n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM175250
PNG
(US9115140, I-118)
Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)N3CCC(C3)N(C)C)nc12)C(N)=O
Show InChI InChI=1S/C30H36N6O3S/c1-17(2)39-24-14-22(36-12-11-19(16-36)35(4)5)18(3)13-21(24)33-30-32-15-25-27(34-30)26(28(40-25)29(31)37)20-9-7-8-10-23(20)38-6/h7-10,13-15,17,19H,11-12,16H2,1-6H3,(H2,31,37)(H,32,33,34)
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n/an/a 2n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0....


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116687
PNG
(CHEMBL3608645 | US10053458, 55)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1COC1
Show InChI InChI=1S/C27H32ClN5O4S/c1-17(2)38(34,35)25-9-5-4-8-22(25)30-26-21(28)13-29-27(32-26)31-23-11-18-7-6-10-33(20-15-37-16-20)14-19(18)12-24(23)36-3/h4-5,8-9,11-13,17,20H,6-7,10,14-16H2,1-3H3,(H2,29,30,31,32)
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n/an/a 2.30n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243390
PNG
(Preparation of 5-chloro-N2-(7-sec-butoxy-1,2,3,4-t...)
Show SMILES CCC(C)Oc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O3S/c1-5-17(4)35-23-13-19-14-28-11-10-18(19)12-22(23)31-26-29-15-20(27)25(32-26)30-21-8-6-7-9-24(21)36(33,34)16(2)3/h6-9,12-13,15-17,28H,5,10-11,14H2,1-4H3,(H2,29,30,31,32)
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n/an/a 2.30n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116691
PNG
(CHEMBL3608529 | US10053458, 50)
Show SMILES COc1cc2CN(CCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)=O
Show InChI InChI=1S/C26H30ClN5O4S/c1-16(2)37(34,35)24-10-6-5-9-21(24)29-25-20(27)14-28-26(31-25)30-22-12-18-8-7-11-32(17(3)33)15-19(18)13-23(22)36-4/h5-6,9-10,12-14,16H,7-8,11,15H2,1-4H3,(H2,28,29,30,31)
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n/an/a 2.70n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243382
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CNCC3(CCCC3)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C27H32ClN5O3S/c1-17(2)37(34,35)24-9-5-4-8-21(24)31-25-20(28)15-30-26(33-25)32-22-13-19-18(12-23(22)36-3)14-29-16-27(19)10-6-7-11-27/h4-5,8-9,12-13,15,17,29H,6-7,10-11,14,16H2,1-3H3,(H2,30,31,32,33)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM175248
PNG
(US9115140, I-100)
Show SMILES COc1ncccc1-c1c(sc2cnc(Nc3cc(C)c(cc3OC(C)C)N3CCN(C)CC3)nc12)C(N)=O
Show InChI InChI=1S/C28H33N7O3S/c1-16(2)38-21-14-20(35-11-9-34(4)10-12-35)17(3)13-19(21)32-28-31-15-22-24(33-28)23(25(39-22)26(29)36)18-7-6-8-30-27(18)37-5/h6-8,13-16H,9-12H2,1-5H3,(H2,29,36)(H,31,32,33)
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n/an/a 3n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0....


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243381
PNG
(Preparation of 1-(6-(5-chloro-4-(2-(isopropylsulfo...)
Show SMILES COc1cc2CN(CC3(CCCC3)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(=O)C(F)(F)F
Show InChI InChI=1S/C29H31ClF3N5O4S/c1-17(2)43(40,41)24-9-5-4-8-21(24)35-25-20(30)14-34-27(37-25)36-22-13-19-18(12-23(22)42-3)15-38(26(39)29(31,32)33)16-28(19)10-6-7-11-28/h4-5,8-9,12-14,17H,6-7,10-11,15-16H2,1-3H3,(H2,34,35,36,37)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116665
PNG
(CHEMBL3608519 | US10053458, 48)
Show SMILES COc1cc2c(CCCNC2=O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-11-15-7-6-10-26-23(31)16(15)12-20(19)34-3/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116679
PNG
(CHEMBL3608522 | US10053458, 47)
Show SMILES COc1cc2CNCCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-9-5-4-8-19(22)28-23-18(25)14-27-24(30-23)29-20-11-16-7-6-10-26-13-17(16)12-21(20)33-3/h4-5,8-9,11-12,14-15,26H,6-7,10,13H2,1-3H3,(H2,27,28,29,30)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193477
PNG
(US9199944, 59)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(C)CC2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C30H37F3N8O3/c1-20(42)39-13-15-41(16-14-39)22-6-8-25(27(18-22)44-4)36-29-34-19-23(30(31,32)33)28(37-29)35-24-7-5-21(17-26(24)43-3)40-11-9-38(2)10-12-40/h5-8,17-19H,9-16H2,1-4H3,(H2,34,35,36,37)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193478
PNG
(US9199944, 60)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(CC2)S(C)(=O)=O)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C30H37F3N8O5S/c1-20(42)38-9-11-39(12-10-38)21-6-8-25(27(18-21)46-3)36-29-34-19-23(30(31,32)33)28(37-29)35-24-7-5-22(17-26(24)45-2)40-13-15-41(16-14-40)47(4,43)44/h5-8,17-19H,9-16H2,1-4H3,(H2,34,35,36,37)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193481
PNG
(US9199944, 63)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(CC2)C(C)=O)n1)C(F)(F)F)N1CCNCC1
Show InChI InChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-4-6-23(25(17-21)42-2)35-27-22(29(30,31)32)18-34-28(37-27)36-24-7-5-20(16-26(24)43-3)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116681
PNG
(CHEMBL3608524 | US10053458, 65)
Show SMILES COc1cc2CCNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-7-5-4-6-19(22)28-23-18(25)14-27-24(30-23)29-20-12-16-8-10-26-11-9-17(16)13-21(20)33-3/h4-7,12-15,26H,8-11H2,1-3H3,(H2,27,28,29,30)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193483
PNG
(US9199944, 65)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(CC2)C(C)=O)n1)C(F)(F)F)N1CCN(CC1)C(=O)CO
Show InChI InChI=1S/C31H37F3N8O5/c1-20(44)39-8-10-40(11-9-39)21-4-6-24(26(16-21)46-2)36-29-23(31(32,33)34)18-35-30(38-29)37-25-7-5-22(17-27(25)47-3)41-12-14-42(15-13-41)28(45)19-43/h4-7,16-18,43H,8-15,19H2,1-3H3,(H2,35,36,37,38)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193484
PNG
(US9199944, 66)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(CC2)C(C)=O)n1)C(F)(F)F)N1CCN(C)CC1
Show InChI InChI=1S/C30H37F3N8O3/c1-20(42)39-13-15-41(16-14-39)22-5-7-24(26(17-22)43-3)35-28-23(30(31,32)33)19-34-29(37-28)36-25-8-6-21(18-27(25)44-4)40-11-9-38(2)10-12-40/h5-8,17-19H,9-16H2,1-4H3,(H2,34,35,36,37)
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n/an/a 3n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116688
PNG
(CHEMBL3608646 | US10053458, 64)
Show SMILES COc1cc2CCCN(Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1COC1
Show InChI InChI=1S/C27H32ClN5O4S/c1-17(2)38(34,35)25-9-5-4-8-22(25)30-26-21(28)13-29-27(32-26)31-23-11-19-14-33(20-15-37-16-20)10-6-7-18(19)12-24(23)36-3/h4-5,8-9,11-13,17,20H,6-7,10,14-16H2,1-3H3,(H2,29,30,31,32)
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n/an/a 3.30n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243395
PNG
(Preparation of 5-chloro-N4-2-(isopropylsulfonyl)ph...)
Show SMILES CCC1NCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc12
Show InChI InChI=1S/C25H30ClN5O3S/c1-5-19-17-13-22(34-4)21(12-16(17)10-11-27-19)30-25-28-14-18(26)24(31-25)29-20-8-6-7-9-23(20)35(32,33)15(2)3/h6-9,12-15,19,27H,5,10-11H2,1-4H3,(H2,28,29,30,31)
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n/an/a 3.40n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193495
PNG
(US9199944, 77)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccc(cc2OC)N2CCNCC2)n1)N1CCNCC1
Show InChI InChI=1S/C26H33ClN8O2/c1-36-23-15-18(34-11-7-28-8-12-34)3-5-21(23)31-25-20(27)17-30-26(33-25)32-22-6-4-19(16-24(22)37-2)35-13-9-29-10-14-35/h3-6,15-17,28-29H,7-14H2,1-2H3,(H2,30,31,32,33)
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n/an/a 4n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193487
PNG
(US9199944, 69)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCNCC2)n1)C(F)(F)F)N1CCNCC1
Show InChI InChI=1S/C27H33F3N8O2/c1-39-23-15-18(37-11-7-31-8-12-37)3-5-21(23)34-25-20(27(28,29)30)17-33-26(36-25)35-22-6-4-19(16-24(22)40-2)38-13-9-32-10-14-38/h3-6,15-17,31-32H,7-14H2,1-2H3,(H2,33,34,35,36)
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n/an/a 4n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193474
PNG
(US9199944, 56)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCNCC2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-5-7-24(26(17-21)43-3)36-28-34-18-22(29(30,31)32)27(37-28)35-23-6-4-20(16-25(23)42-2)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37)
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n/an/a 4n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM175251
PNG
(US9115140, I-123)
Show SMILES CCN1CCC(CC1)c1cc(Nc2ncc3sc(C(N)=O)c(-c4ccccc4OC(F)(F)F)c3n2)n(n1)C(C)C
Show InChI InChI=1S/C27H30F3N7O2S/c1-4-36-11-9-16(10-12-36)18-13-21(37(35-18)15(2)3)33-26-32-14-20-23(34-26)22(24(40-20)25(31)38)17-7-5-6-8-19(17)39-27(28,29)30/h5-8,13-16H,4,9-12H2,1-3H3,(H2,31,38)(H,32,33,34)
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n/an/a 4n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0....


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243431
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CCN(Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C28H35ClN6O3S/c1-18(2)39(36,37)26-7-5-4-6-23(26)32-27-22(29)16-31-28(34-27)33-24-14-20-17-35(21-8-11-30-12-9-21)13-10-19(20)15-25(24)38-3/h4-7,14-16,18,21,30H,8-13,17H2,1-3H3,(H2,31,32,33,34)
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KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116684
PNG
(CHEMBL3608643 | US10053458, 62)
Show SMILES COc1cc2CCCN(Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C29H37ClN6O3S/c1-19(2)40(37,38)27-9-5-4-8-24(27)33-28-23(30)17-32-29(35-28)34-25-15-21-18-36(22-10-12-31-13-11-22)14-6-7-20(21)16-26(25)39-3/h4-5,8-9,15-17,19,22,31H,6-7,10-14,18H2,1-3H3,(H2,32,33,34,35)
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n/an/a 4.30n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193490
PNG
(US9199944, 72)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(CC2)C(=O)CO)n1)C(F)(F)F)N1CCN(CC1)C(=O)CO
Show InChI InChI=1S/C31H37F3N8O6/c1-47-25-15-20(39-7-11-41(12-8-39)27(45)18-43)3-5-23(25)36-29-22(31(32,33)34)17-35-30(38-29)37-24-6-4-21(16-26(24)48-2)40-9-13-42(14-10-40)28(46)19-44/h3-6,15-17,43-44H,7-14,18-19H2,1-2H3,(H2,35,36,37,38)
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n/an/a 5n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193486
PNG
(US9199944, 68)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2ccc(cc2OC)N2CCN(CC2)C(C)=O)n1)C(F)(F)F)N1CCN(CCO)CC1
Show InChI InChI=1S/C31H39F3N8O4/c1-21(44)40-12-14-42(15-13-40)23-4-6-25(27(18-23)45-2)36-29-24(31(32,33)34)20-35-30(38-29)37-26-7-5-22(19-28(26)46-3)41-10-8-39(9-11-41)16-17-43/h4-7,18-20,43H,8-17H2,1-3H3,(H2,35,36,37,38)
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n/an/a 5n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 5n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



Nanjing Allgen Pharma Co. Ltd.

US Patent


Assay Description
The inhibitory activities of compounds of Formula I were assay at Reaction Biology Corporation, One Great Valley Parkway, Malvern, Pa., USA. Human ...


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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM193482
PNG
(US9199944, 64)
Show SMILES CCNC(=O)N1CCN(CC1)c1ccc(Nc2ncc(c(Nc3ccc(cc3OC)N3CCN(CC3)C(C)=O)n2)C(F)(F)F)c(OC)c1
Show InChI InChI=1S/C32H40F3N9O4/c1-5-36-31(46)44-16-14-43(15-17-44)23-7-9-26(28(19-23)48-4)39-30-37-20-24(32(33,34)35)29(40-30)38-25-8-6-22(18-27(25)47-3)42-12-10-41(11-13-42)21(2)45/h6-9,18-20H,5,10-17H2,1-4H3,(H,36,46)(H2,37,38,39,40)
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n/an/a 8n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent


Assay Description
In order to measure the inhibitory activity against ALK, a Grainer 96-well round type bottom plate was added with the compounds (2 μl) prepared ...


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More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM175255
PNG
(US9115140, I-159)
Show SMILES COc1ccccc1-c1c(sc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3OC(C)C)nc12)C(N)=O
Show InChI InChI=1S/C29H34N6O3S/c1-18(2)38-23-15-19(17-35-13-11-34(3)12-14-35)9-10-21(23)32-29-31-16-24-26(33-29)25(27(39-24)28(30)36)20-7-5-6-8-22(20)37-4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,36)(H,31,32,33)
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n/an/a 9n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0....


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More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM244098
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2c(CNC2(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-14(2)34(31,32)21-9-7-6-8-18(21)28-22-17(25)13-26-23(30-22)29-19-10-15-12-27-24(3,4)16(15)11-20(19)33-5/h6-11,13-14,27H,12H2,1-5H3,(H2,26,28,29,30)
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n/an/a<10n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243425
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES CCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
Show InChI InChI=1S/C25H30ClN5O3S/c1-5-31-11-10-17-13-22(34-4)21(12-18(17)15-31)29-25-27-14-19(26)24(30-25)28-20-8-6-7-9-23(20)35(32,33)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H2,27,28,29,30)
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n/an/a<10n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243428
PNG
(Preparation of 2-(7-(5-chloro-4-(2-(isopropylsulfo...)
Show SMILES COc1cc2CCN(CC(=O)N(C)C)Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C27H33ClN6O4S/c1-17(2)39(36,37)24-9-7-6-8-21(24)30-26-20(28)14-29-27(32-26)31-22-12-19-15-34(16-25(35)33(3)4)11-10-18(19)13-23(22)38-5/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H2,29,30,31,32)
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n/an/a<10n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243429
PNG
(Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)p...)
Show SMILES COc1cc2CCN(CCN(C)C)Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C27H35ClN6O3S/c1-18(2)38(35,36)25-9-7-6-8-22(25)30-26-21(28)16-29-27(32-26)31-23-14-20-17-34(13-12-33(3)4)11-10-19(20)15-24(23)37-5/h6-9,14-16,18H,10-13,17H2,1-5H3,(H2,29,30,31,32)
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n/an/a<10n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM243430
PNG
(Preparation of 7-(5-chloro-4-(2-(isopropylsulfonyl...)
Show SMILES COc1cc2CCNC(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H24ClN5O4S/c1-13(2)34(31,32)20-7-5-4-6-17(20)27-21-16(24)12-26-23(29-21)28-18-11-15-14(10-19(18)33-3)8-9-25-22(15)30/h4-7,10-13H,8-9H2,1-3H3,(H,25,30)(H2,26,27,28,29)
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n/an/a<10n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor (L1196M)


(Homo sapiens (Human))
BDBM50116671
PNG
(CHEMBL3608520 | US10053458, 57)
Show SMILES COc1cc2CCCNC(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H26ClN5O4S/c1-14(2)35(32,33)21-9-5-4-8-18(21)28-22-17(25)13-27-24(30-22)29-19-12-16-15(11-20(19)34-3)7-6-10-26-23(16)31/h4-5,8-9,11-14H,6-7,10H2,1-3H3,(H,26,31)(H2,27,28,29,30)
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n/an/a<10n/an/an/an/an/an/a



KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY

US Patent




Citation and Details
More data for this
Ligand-Target Pair
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