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Compile Data Set for Download or QSAR

Found 8 hits of Enz. Inhib. data with enzyme = 'ABL Mutant (T315I)' and Substrate = 'Abltide'   
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
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 1n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206084
PNG
(US9255107, 3)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ccc4n3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-4-21(15-20(19)5-8-24-17-34-27-26(35-24)9-10-33-27)28(39)36-23-7-6-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3-4,6-7,9-10,15-17H,11-14,18H2,1-2H3,(H,33,34)(H,36,39)
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n/an/a 2.12n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206085
PNG
(US9255107, 5)
Show SMILES CNc1nc2cc(ccn2n1)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H30F3N7O/c1-20-4-6-23(17-22(20)7-5-21-10-11-40-27(16-21)36-29(34-2)37-40)28(41)35-25-9-8-24(26(18-25)30(31,32)33)19-39-14-12-38(3)13-15-39/h4,6,8-11,16-18H,12-15,19H2,1-3H3,(H,34,37)(H,35,41)
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n/an/a 2.28n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206087
PNG
(US9255107, 9)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cn(C)c(n3)-c3ncc([nH]3)C(F)(F)F)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H29F6N7O/c1-19-4-5-21(14-20(19)6-9-24-18-43(3)28(39-24)27-38-16-26(41-27)31(35,36)37)29(45)40-23-8-7-22(25(15-23)30(32,33)34)17-44-12-10-42(2)11-13-44/h4-5,7-8,14-16,18H,10-13,17H2,1-3H3,(H,38,41)(H,40,45)
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n/an/a 6.45n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206089
PNG
(US9255107, 19)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(nc3)-c3ncc[nH]3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H29F3N6O/c1-21-3-6-24(17-23(21)7-4-22-5-10-28(37-19-22)29-35-11-12-36-29)30(41)38-26-9-8-25(27(18-26)31(32,33)34)20-40-15-13-39(2)14-16-40/h3,5-6,8-12,17-19H,13-16,20H2,1-2H3,(H,35,36)(H,38,41)
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n/an/a 6.81n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206086
PNG
(US9255107, 6)
Show SMILES CN(C)c1nc2cc(ccn2n1)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H32F3N7O/c1-21-5-7-24(18-23(21)8-6-22-11-12-41-28(17-22)36-30(37-41)38(2)3)29(42)35-26-10-9-25(27(19-26)31(32,33)34)20-40-15-13-39(4)14-16-40/h5,7,9-12,17-19H,13-16,20H2,1-4H3,(H,35,42)
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n/an/a 39.4n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206088
PNG
(US9255107, 18)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(nc3)-c3ncc([nH]3)C(F)(F)F)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C32H28F6N6O/c1-20-3-6-23(15-22(20)7-4-21-5-10-27(39-17-21)29-40-18-28(42-29)32(36,37)38)30(45)41-25-9-8-24(26(16-25)31(33,34)35)19-44-13-11-43(2)12-14-44/h3,5-6,8-10,15-18H,11-14,19H2,1-2H3,(H,40,42)(H,41,45)
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n/an/a 57.9n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a>1.00E+3n/an/an/an/an/an/a



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)