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USPatent US10093646

Compile Data Set for Download or QSAR

Found 308 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
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38042
PNG
(US10093646, Example 12 | US10774065, Example 12 | ...)
Show SMILES NCC1(CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl)c1ccccc1
Show InChI InChI=1S/C24H20FN5OS2/c1-28-12-11-18-19(13-28)33-22-20(18)21(31)29(17-5-3-2-4-6-17)23-26-27-24(30(22)23)32-14-15-7-9-16(25)10-8-15/h2-10H,11-14H2,1H3
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n/an/a 65n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38045
PNG
(US10093646, Example 13 | US10774065, Example 13 | ...)
Show SMILES NC1C2CN(CC12)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C7H9N3O2S2/c1-5-8-7(10-9-5)13-6-2-3-14(11,12)4-6/h2-3,6H,4H2,1H3,(H,8,9,10)
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n/an/a 65n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38048
PNG
(US10093646, Example 14 | US10774065, Example 14 | ...)
Show SMILES NC[C@H]1CCN(C1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C17H14BrN3O4/c1-2-24-17(23)10-9-19-11-5-3-4-6-12(11)20-15(10)21-16(22)13-7-8-14(18)25-13/h3-10H,2H2,1H3,(H,20,21,22)
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n/an/a 68n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38019
PNG
(US10093646, Compound 1 | US10301278, Example 00003...)
Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)
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n/an/a 70n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38067
PNG
(US10093646, Example 15 | US10774065, Example 15 | ...)
Show SMILES CCCC1(CN)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H12N2O2/c20-14-10-19-13-9-5-4-8-12(13)17(21)18-16(19)15(14)11-6-2-1-3-7-11/h1-10,20H,(H,18,21)
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n/an/a 75n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38027
PNG
(US10093646, Example 8 | US10774065, Example 8 | US...)
Show SMILES CC1(CN)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C22H24N4O3S/c1-29-19-12-6-4-10-17(19)26-21(16-9-3-5-11-18(16)27)23-24-22(26)30-15-20(28)25-13-7-2-8-14-25/h3-6,9-12,27H,2,7-8,13-15H2,1H3
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n/an/a 76n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38073
PNG
(US10093646, Example 18 | US10774065, Example 18 | ...)
Show SMILES NCC1(CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl)c1cnccn1
Show InChI InChI=1S/C18H16N2O/c1-3-8-15(9-4-1)18(19-14-17-12-7-13-21-17)20-16-10-5-2-6-11-16/h1-13H,14H2,(H,19,20)
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n/an/a 93n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38069
PNG
(US10093646, Example 16)
Show SMILES C[C@@]1(N)CCN(C[C@H]1O)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl.C[C@]1(N)CCN(C[C@@H]1O)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C14H17NO5S/c1-15-21(18,19)11-6-4-5-10(9-11)14(17)20-13-8-3-2-7-12(13)16/h4-6,9,13,15H,2-3,7-8H2,1H3
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n/an/a 93n/an/an/an/a7.225



Novartis AG

US Patent


Assay Description
More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-bin...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q25X2C0S
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38115
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2ncccc2C(F)(F)F)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C19H39N3O4S/c1-6-26-13-7-10-20-19(23)18-8-11-21(12-9-18)27(24,25)22(14-16(2)3)15-17(4)5/h16-18H,6-15H2,1-5H3,(H,20,23)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38134
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methy...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cccc(C)c23)C(=O)NS(C)(=O)=O)cc(C)c1Cl
Show InChI InChI=1S/C21H21N7O2/c1-25-17-6-3-2-5-15(17)16-13-24-28(20(30)19(16)25)14-18(29)26-9-11-27(12-10-26)21-22-7-4-8-23-21/h2-8,13H,9-12,14H2,1H3
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289058
PNG
(5-(N-(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccc(C(O)=O)n2C)cc(C)c1Cl
Show InChI InChI=1S/C26H25Cl2N3O6S/c1-14-11-17(12-15(2)23(14)28)37-10-4-5-19-18-7-6-16(27)13-20(18)29-24(19)25(32)30-38(35,36)22-9-8-21(26(33)34)31(22)3/h6-9,11-13,29H,4-5,10H2,1-3H3,(H,30,32)(H,33,34)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289022
PNG
(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2cccn2C)cc(C)c1Cl
Show InChI InChI=1S/C28H30Cl2N4O5S/c1-17-14-20(15-18(2)25(17)30)39-12-5-6-22-21-9-8-19(29)16-23(21)32-26(22)28(36)33-40(37,38)13-10-31-27(35)24-7-4-11-34(24)3/h4,7-9,11,14-16,32H,5-6,10,12-13H2,1-3H3,(H,31,35)(H,33,36)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50160018
PNG
(CHEMBL3785155 | US10093640, Example 226 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)C2CCCCC2)cc(C)c1Cl
Show InChI InChI=1S/C29H35Cl2N3O5S/c1-18-15-22(16-19(2)26(18)31)39-13-6-9-24-23-11-10-21(30)17-25(23)33-27(24)29(36)34-40(37,38)14-12-32-28(35)20-7-4-3-5-8-20/h10-11,15-17,20,33H,3-9,12-14H2,1-2H3,(H,32,35)(H,34,36)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM286517
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(h...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)CCNC(=O)c1cccn1C |(-5.49,-1.35,;-7.02,-.94,;-7.27,.63,;-8.84,.87,;-9.25,2.41,;-8.16,3.49,;-9.56,-.54,;-8.43,-1.66,;-8.85,-3.19,;-6.15,1.75,;-6.55,3.23,;-5.46,4.32,;-3.97,3.92,;-3.57,2.44,;-2.2,1.74,;-.87,2.51,;.47,1.74,;1.8,2.51,;3.13,1.74,;4.47,2.51,;4.47,4.05,;5.8,4.82,;5.8,6.36,;7.14,4.05,;8.47,4.82,;7.14,2.51,;8.47,1.74,;5.8,1.74,;-2.44,.22,;-3.96,-.02,;-4.66,1.35,;-1.35,-.87,;-1.75,-2.36,;.14,-.47,;1.22,-1.56,;.14,-2.65,;2.31,-.47,;2.31,-2.65,;3.8,-2.25,;4.89,-3.34,;6.38,-2.94,;6.78,-1.46,;7.47,-4.03,;9,-3.95,;9.56,-5.39,;8.36,-6.36,;7.07,-5.52,;5.58,-5.92,)|
Show InChI InChI=1S/C34H39ClN6O6S/c1-20-17-23(18-21(2)30(20)35)47-15-8-11-25-24-9-6-10-26(29-22(3)41(5)38-27(29)19-42)31(24)37-32(25)34(44)39-48(45,46)16-13-36-33(43)28-12-7-14-40(28)4/h6-7,9-10,12,14,17-18,37,42H,8,11,13,15-16,19H2,1-5H3,(H,36,43)(H,39,44)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289055
PNG
(US10093640, Example 264 | US10844032, Example 264 ...)
Show SMILES COC(=O)c1cc(oc1C)S(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-14-10-18(11-15(2)24(14)29)37-9-5-6-20-19-8-7-17(28)12-22(19)30-25(20)26(32)31-39(34,35)23-13-21(16(3)38-23)27(33)36-4/h7-8,10-13,30H,5-6,9H2,1-4H3,(H,31,32)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289071
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-((2-(...)
Show SMILES Cc1cc(C(=O)NCCS(=O)(=O)NC(=O)c2[nH]c3ccccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C35H36ClFN4O5S/c1-21-18-27(19-22(2)32(21)36)46-16-7-9-29-28-8-5-6-10-31(28)39-33(29)35(43)40-47(44,45)17-15-38-34(42)30-20-23(3)41(24(30)4)26-13-11-25(37)12-14-26/h5-6,8,10-14,18-20,39H,7,9,15-17H2,1-4H3,(H,38,42)(H,40,43)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38104
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2ccnc3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C24H21ClN4O4S/c1-13-8-9-20(14(2)10-13)29-23(17-11-34(31,32)12-19(17)27-29)26-24(30)21-15(3)33-28-22(21)16-6-4-5-7-18(16)25/h4-10H,11-12H2,1-3H3,(H,26,30)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38201
PNG
(33-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-((2-...)
Show SMILES Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)NS(=O)(=O)NC(=O)c2cccn2C)cc(C)c1Cl
Show InChI InChI=1S/C15H14N2O/c18-15(13-6-3-8-16-10-13)17-9-7-12-4-1-2-5-14(12)11-17/h1-6,8,10H,7,9,11H2
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM286518
PNG
(N-((2-(1-benzyl-1H-pyrrole-2-carboxamido)ethyl)sul...)
Show SMILES CN\C(C)=C(/C(=N)CO)c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)CCNC(=O)c1cccn1Cc1ccccc1
Show InChI InChI=1S/C40H45ClN6O6S/c1-25-21-29(22-26(2)36(25)41)53-19-10-15-31-30-13-8-14-32(35(27(3)43-4)33(42)24-48)37(30)45-38(31)40(50)46-54(51,52)20-17-44-39(49)34-16-9-18-47(34)23-28-11-6-5-7-12-28/h5-9,11-14,16,18,21-22,42-43,45,48H,10,15,17,19-20,23-24H2,1-4H3,(H,44,49)(H,46,50)/b35-27-,42-33?
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289052
PNG
(5-(N-(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccc(o2)C(O)=O)cc(C)c1Cl
Show InChI InChI=1S/C25H22Cl2N2O7S/c1-13-10-16(11-14(2)22(13)27)35-9-3-4-18-17-6-5-15(26)12-19(17)28-23(18)24(30)29-37(33,34)21-8-7-20(36-21)25(31)32/h5-8,10-12,28H,3-4,9H2,1-2H3,(H,29,30)(H,31,32)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289072
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(7-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cn3ccnc3cc2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C34H31ClN4O4S/c1-21-19-30-36-14-15-39(30)20-29(21)28-12-7-11-26-27(13-8-16-43-24-17-22(2)31(35)23(3)18-24)33(37-32(26)28)34(40)38-44(41,42)25-9-5-4-6-10-25/h4-7,9-12,14-15,17-20,37H,8,13,16H2,1-3H3,(H,38,40)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38109
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(2-me...)
Show SMILES Cc1sccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H27N3O3/c1-3-26-20(25)23-12-10-16(11-13-23)21-19(24)9-8-15-14-22(2)18-7-5-4-6-17(15)18/h4-7,14,16H,3,8-13H2,1-2H3,(H,21,24)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM286515
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(h...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1cccc(C)c1 |(-1.46,-5.28,;-2.83,-6.07,;-4.12,-5.14,;-5.4,-6.07,;-6.77,-5.28,;-8.15,-6.07,;-4.91,-7.58,;-3.32,-7.58,;-2.53,-8.95,;-4.12,-3.55,;-5.45,-2.78,;-5.45,-1.24,;-4.12,-.47,;-2.78,-1.24,;-1.32,-.77,;-.92,.72,;.57,1.12,;.97,2.6,;2.45,3,;2.85,4.49,;1.76,5.58,;2.16,7.07,;1.07,8.16,;3.65,7.47,;4.05,8.95,;4.74,6.38,;6.22,6.77,;4.34,4.89,;-.41,-2.01,;-1.32,-3.26,;-2.78,-2.78,;1.13,-2.01,;1.9,-3.35,;1.9,-.68,;3.44,-.68,;3.44,-2.22,;3.44,.86,;4.98,-.68,;5.77,.69,;7.35,.69,;8.15,-.68,;7.35,-2.05,;8.15,-3.43,;5.77,-2.05,)|
Show InChI InChI=1S/C33H35ClN4O5S/c1-19-9-6-10-24(15-19)44(41,42)37-33(40)32-26(13-8-14-43-23-16-20(2)30(34)21(3)17-23)25-11-7-12-27(31(25)35-32)29-22(4)38(5)36-28(29)18-39/h6-7,9-12,15-17,35,39H,8,13-14,18H2,1-5H3,(H,37,40)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50159933
PNG
(CHEMBL3786092 | US10093640, Example 232 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2ccco2)cc(C)c1Cl
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-16-13-19(14-17(2)24(16)29)37-10-3-5-21-20-8-7-18(28)15-22(20)31-25(21)27(34)32-39(35,36)12-9-30-26(33)23-6-4-11-38-23/h4,6-8,11,13-15,31H,3,5,9-10,12H2,1-2H3,(H,30,33)(H,32,34)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289079
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES CCCn1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H33ClN4O4S/c1-4-17-37-28(15-16-34-37)27-13-8-12-25-26(14-9-18-41-23-19-21(2)29(33)22(3)20-23)31(35-30(25)27)32(38)36-42(39,40)24-10-6-5-7-11-24/h5-8,10-13,15-16,19-20,35H,4,9,14,17-18H2,1-3H3,(H,36,38)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38112
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2ccnn2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C17H30N4O5S/c1-2-26-17(23)19-13-11-18(12-14-19)16(22)15-5-9-21(10-6-15)27(24,25)20-7-3-4-8-20/h15H,2-14H2,1H3
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289018
PNG
(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)CCc2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C31H33Cl2N3O5S/c1-20-17-24(18-21(2)29(20)33)41-15-6-9-26-25-12-11-23(32)19-27(25)35-30(26)31(38)36-42(39,40)16-14-34-28(37)13-10-22-7-4-3-5-8-22/h3-5,7-8,11-12,17-19,35H,6,9-10,13-16H2,1-2H3,(H,34,37)(H,36,38)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50159940
PNG
(CHEMBL3785228 | US10093640, Example 255 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)c2cccc(c2)C(F)(F)F)cc(C)c1Cl
Show InChI InChI=1S/C30H28Cl2F3N3O5S/c1-17-13-22(14-18(2)26(17)32)43-11-4-7-24-23-9-8-21(31)16-25(23)37-27(24)29(40)38-44(41,42)12-10-36-28(39)19-5-3-6-20(15-19)30(33,34)35/h3,5-6,8-9,13-16,37H,4,7,10-12H2,1-2H3,(H,36,39)(H,38,40)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289083
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1,5-...)
Show SMILES Cc1c(c(COc2cccnc2)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(7.76,-1.79,;6.3,-2.27,;5.05,-1.36,;3.81,-2.27,;2.34,-1.79,;1.2,-2.82,;1.52,-4.33,;2.98,-4.8,;3.3,-6.31,;2.16,-7.34,;.69,-6.87,;.37,-5.36,;4.28,-3.73,;5.82,-3.73,;6.73,-4.98,;5.05,.18,;6.39,.95,;6.39,2.49,;5.05,3.26,;3.72,2.49,;2.26,2.96,;1.78,4.43,;.27,4.75,;-.2,6.21,;-1.71,6.53,;-2.19,8,;-3.69,8.32,;-4.17,9.78,;-5.67,10.1,;-3.14,10.93,;-3.61,12.39,;-1.63,10.61,;-.6,11.75,;-1.15,9.14,;1.35,1.72,;2.26,.47,;3.72,.95,;-.19,1.72,;-.96,3.05,;-.96,.38,;-2.5,.38,;-2.5,1.92,;-2.5,-1.16,;-4.04,.38,;-4.81,-.95,;-6.35,-.95,;-7.12,.38,;-6.35,1.72,;-4.81,1.72,)|
Show InChI InChI=1S/C37H36ClN5O5S/c1-23-19-27(20-24(2)34(23)38)47-18-10-16-30-29-14-8-15-31(33-25(3)43(4)41-32(33)22-48-26-11-9-17-39-21-26)35(29)40-36(30)37(44)42-49(45,46)28-12-6-5-7-13-28/h5-9,11-15,17,19-21,40H,10,16,18,22H2,1-4H3,(H,42,44)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38147
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(h...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-1.6,-5.31,;-2.93,-6.08,;-4.18,-5.17,;-5.42,-6.08,;-6.91,-5.68,;-8,-6.77,;-4.95,-7.54,;-3.41,-7.54,;-2.64,-8.88,;-4.18,-3.63,;-5.51,-2.86,;-5.51,-1.32,;-4.18,-.55,;-2.84,-1.32,;-1.38,-.85,;-.98,.64,;.51,1.04,;.91,2.53,;2.39,2.93,;2.79,4.41,;1.7,5.5,;2.1,6.99,;1.01,8.08,;3.59,7.39,;3.99,8.88,;4.68,6.3,;6.17,6.7,;4.28,4.81,;-.47,-2.09,;-1.38,-3.34,;-2.84,-2.86,;1.07,-2.09,;1.84,-.76,;1.84,-3.43,;3.38,-3.43,;3.38,-4.97,;3.38,-1.89,;4.92,-3.43,;5.69,-4.76,;7.23,-4.76,;8,-3.43,;7.23,-2.09,;5.69,-2.09,)|
Show InChI InChI=1S/C18H19N3O2S/c22-17(19-11-14-6-4-10-24-14)13-5-3-9-21(12-13)18-20-15-7-1-2-8-16(15)23-18/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,19,22)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50159949
PNG
(CHEMBL3787178 | US10093640, Example 216 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C26H24Cl2N2O4S/c1-16-13-19(14-17(2)24(16)28)34-12-6-9-22-21-11-10-18(27)15-23(21)29-25(22)26(31)30-35(32,33)20-7-4-3-5-8-20/h3-5,7-8,10-11,13-15,29H,6,9,12H2,1-2H3,(H,30,31)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289051
PNG
(-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)c2ccc(CO)o2)cc(C)c1Cl
Show InChI InChI=1S/C25H24Cl2N2O6S/c1-14-10-18(11-15(2)23(14)27)34-9-3-4-20-19-7-5-16(26)12-21(19)28-24(20)25(31)29-36(32,33)22-8-6-17(13-30)35-22/h5-8,10-12,28,30H,3-4,9,13H2,1-2H3,(H,29,31)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289075
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(7-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cn3nnnc3cc2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C32H29ClN6O4S/c1-19-17-28-35-37-38-39(28)18-27(19)26-12-7-11-24-25(13-8-14-43-22-15-20(2)29(33)21(3)16-22)31(34-30(24)26)32(40)36-44(41,42)23-9-5-4-6-10-23/h4-7,9-12,15-18,34H,8,13-14H2,1-3H3,(H,36,40)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289080
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-is...)
Show SMILES CC(C)n1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H33ClN4O4S/c1-20(2)37-28(15-16-34-37)27-13-8-12-25-26(14-9-17-41-23-18-21(3)29(33)22(4)19-23)31(35-30(25)27)32(38)36-42(39,40)24-10-6-5-7-11-24/h5-8,10-13,15-16,18-20,35H,9,14,17H2,1-4H3,(H,36,38)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289084
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-((...)
Show SMILES CN(C)CCOCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(13.4,-2.38,;12.25,-1.35,;12.57,.15,;10.79,-1.83,;9.64,-.8,;8.18,-1.28,;7.03,-.24,;5.57,-.72,;5.09,-2.19,;3.55,-2.19,;2.65,-3.43,;3.08,-.72,;1.61,-.24,;4.32,.18,;4.32,1.72,;5.66,2.49,;5.66,4.03,;4.32,4.8,;2.99,4.03,;1.53,4.51,;1.05,5.97,;-.46,6.29,;-.93,7.76,;-2.44,8.08,;-3.47,6.94,;-2.99,5.47,;-4.02,4.33,;-3.55,2.86,;-5.53,4.65,;-6.56,3.5,;-6.01,6.11,;-7.51,6.43,;-4.98,7.26,;.62,3.26,;1.53,2.02,;2.99,2.49,;-.92,3.26,;-1.69,4.6,;-1.69,1.93,;-.92,.6,;.41,1.37,;-.15,-.74,;-2.25,-.17,;-2.25,-1.71,;-3.59,-2.48,;-4.92,-1.71,;-4.92,-.17,;-3.59,.6,)|
Show InChI InChI=1S/C36H42ClN5O5S/c1-23-20-26(21-24(2)33(23)37)47-18-11-16-29-28-14-10-15-30(32-25(3)42(6)39-31(32)22-46-19-17-41(4)5)34(28)38-35(29)36(43)40-48(44,45)27-12-8-7-9-13-27/h7-10,12-15,20-21,38H,11,16-19,22H2,1-6H3,(H,40,43)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38066
PNG
(4-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cccc(Cl)c23)C(=O)NS(C)(=O)=O)cc(C)c1Cl
Show InChI InChI=1S/C14H13N3O3S/c18-11(16-14-15-6-8-21-14)5-7-17-12(19)9-3-1-2-4-10(9)13(17)20/h1-4H,5-8H2,(H,15,16,18)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38110
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-me...)
Show SMILES Cc1ccsc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H24N2O3S/c1-2-22(20,21)18-12-9-15(10-13-18)16(19)17-11-8-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,17,19)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38143
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cnn(C)c2)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C15H21ClN2O3S/c1-22(20,21)18-10-2-3-13(11-18)15(19)17-9-8-12-4-6-14(16)7-5-12/h4-7,13H,2-3,8-11H2,1H3,(H,17,19)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38150
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-(m...)
Show SMILES COCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-8.74,-6.37,;-7.25,-6.77,;-6.17,-5.68,;-4.68,-6.08,;-4.2,-7.54,;-2.66,-7.54,;-1.89,-8.88,;-2.19,-6.08,;-.85,-5.31,;-3.43,-5.17,;-3.43,-3.63,;-4.77,-2.86,;-4.77,-1.32,;-3.43,-.55,;-2.1,-1.32,;-.63,-.85,;-.23,.64,;1.25,1.04,;1.65,2.53,;3.14,2.93,;3.54,4.41,;2.45,5.5,;2.85,6.99,;1.76,8.08,;4.33,7.39,;4.73,8.88,;5.42,6.3,;6.91,6.7,;5.02,4.81,;.27,-2.09,;-.63,-3.34,;-2.1,-2.86,;1.81,-2.09,;2.58,-.76,;2.58,-3.43,;4.12,-3.43,;4.12,-4.97,;4.12,-1.89,;5.66,-3.43,;6.43,-4.76,;7.97,-4.76,;8.74,-3.43,;7.97,-2.09,;6.43,-2.09,)|
Show InChI InChI=1S/C21H23N5O3S/c1-14-22-21-26(23-14)20(27)19(30-21)18(17-4-3-13-29-17)25-11-9-24(10-12-25)15-5-7-16(28-2)8-6-15/h3-8,13,18,27H,9-12H2,1-2H3
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50159945
PNG
(CHEMBL3785666 | US10093640, Example 253 | US108440...)
Show SMILES CC(C)C(=O)NCCS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C26H31Cl2N3O5S/c1-15(2)25(32)29-9-11-37(34,35)31-26(33)24-21(20-8-7-18(27)14-22(20)30-24)6-5-10-36-19-12-16(3)23(28)17(4)13-19/h7-8,12-15,30H,5-6,9-11H2,1-4H3,(H,29,32)(H,31,33)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289076
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(2-me...)
Show SMILES COc1nccc(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-.09,-1.42,;.54,-2.83,;1.87,-3.6,;1.87,-5.14,;3.21,-5.91,;4.54,-5.14,;4.54,-3.6,;5.87,-2.83,;3.21,-2.83,;3.21,-1.29,;4.54,-.52,;4.54,1.02,;3.21,1.79,;1.87,1.02,;.41,1.5,;-.07,2.96,;.96,4.11,;.49,5.57,;1.52,6.72,;1.04,8.18,;-.47,8.5,;-.94,9.97,;-2.45,10.29,;.09,11.11,;-.39,12.57,;1.59,10.79,;2.63,11.93,;2.07,9.33,;-.5,.25,;.41,-.99,;1.87,-.52,;-2.04,.25,;-2.81,1.59,;-2.81,-1.08,;-2.04,-2.41,;-3.37,-3.18,;-.7,-1.64,;-1.27,-3.75,;.27,-3.75,;1.04,-5.08,;.27,-6.42,;-1.27,-6.42,;-2.04,-5.08,)|
Show InChI InChI=1S/C33H32ClN3O5S/c1-20-15-16-35-33(41-4)28(20)27-13-8-12-25-26(14-9-17-42-23-18-21(2)29(34)22(3)19-23)31(36-30(25)27)32(38)37-43(39,40)24-10-6-5-7-11-24/h5-8,10-13,15-16,18-19,36H,9,14,17H2,1-4H3,(H,37,38)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38065
PNG
(4-chloro-3-(3-(4-chloro-3-methylphenoxy)propyl)-N-...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cccc(Cl)c23)C(=O)NS(C)(=O)=O)ccc1Cl
Show InChI InChI=1S/C19H15N3O4S/c1-2-25-17-13(6-5-9-20-17)18(24)26-11-12-10-16(23)22-14-7-3-4-8-15(14)27-19(22)21-12/h3-10H,2,11H2,1H3
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38101
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3,5-...)
Show SMILES Cc1noc(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1 |(-1.45,-6.66,;-2.78,-7.43,;-3.26,-8.9,;-4.8,-8.9,;-5.27,-7.43,;-6.61,-6.66,;-4.03,-6.53,;-4.03,-4.99,;-5.36,-4.22,;-5.36,-2.68,;-4.03,-1.91,;-2.69,-2.68,;-1.23,-2.2,;-.83,-.72,;-1.92,.37,;-1.52,1.86,;-2.61,2.95,;-2.21,4.44,;-3.3,5.53,;-2.9,7.01,;-3.99,8.1,;-1.41,7.41,;-1.02,8.9,;-.32,6.32,;1.16,6.72,;-.72,4.84,;-.32,-3.45,;-1.23,-4.7,;-2.69,-4.22,;1.22,-3.45,;1.99,-2.12,;1.99,-4.78,;3.53,-4.78,;4.3,-3.45,;3.53,-3.24,;4.3,-6.12,;3.53,-7.45,;4.3,-8.78,;5.84,-8.78,;6.61,-7.45,;5.84,-6.12,)|
Show InChI InChI=1S/C22H30N4O2/c1-2-19-11-6-7-15-25(19)16-8-14-23-21(27)17-26-22(28)13-12-20(24-26)18-9-4-3-5-10-18/h3-5,9-10,12-13,19H,2,6-8,11,14-17H2,1H3,(H,23,27)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50160000
PNG
(CHEMBL3786018 | US10093640, Example 89 | US1084403...)
Show SMILES Cc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H30ClN3O4S/c1-20-14-15-34-19-28(20)27-12-7-11-25-26(13-8-16-40-23-17-21(2)29(33)22(3)18-23)31(35-30(25)27)32(37)36-41(38,39)24-9-5-4-6-10-24/h4-7,9-12,14-15,17-19,35H,8,13,16H2,1-3H3,(H,36,37)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38103
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(4-me...)
Show SMILES COc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H20N2O3S/c1-8-7-20-12(15-8)16-10(17)9-5-6-14(4,11(18)19)13(9,2)3/h7,9H,5-6H2,1-4H3,(H,18,19)(H,15,16,17)
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Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38114
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-me...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cccn2C)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C19H21ClN4O4/c1-2-28-19(27)23-11-9-22(10-12-23)18(26)13-24-17(25)8-7-16(21-24)14-3-5-15(20)6-4-14/h3-8H,2,9-13H2,1H3
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM38119
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(phen...)
Show SMILES Cc1cc(OCCCc2c([nH]c3c(cccc23)-c2cnccc2C(F)(F)F)C(=O)NS(=O)(=O)c2ccccc2)cc(C)c1Cl
Show InChI InChI=1S/C23H26N4O5/c1-5-21-25-27(23(29)17-13-19-16(26(17)21)9-11-32-19)14(2)22(28)24-10-8-15-6-7-18(30-3)20(12-15)31-4/h6-7,9,11-14H,5,8,10H2,1-4H3,(H,24,28)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM286516
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-((2-(...)
Show SMILES Cc1c(c(CO)nn1C)-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)CCNC(=O)C1CCCCC1 |(-5.76,-3.86,;-7.34,-3.86,;-7.99,-2.41,;-9.56,-2.58,;-10.36,-1.21,;-10.36,.38,;-9.89,-4.13,;-8.52,-4.92,;-8.52,-6.51,;-7.19,-1.04,;-7.96,.29,;-7.19,1.63,;-5.65,1.63,;-4.88,.29,;-3.38,-.03,;-2.29,1.06,;-.8,.66,;.29,1.75,;1.78,1.35,;2.86,2.44,;2.47,3.93,;3.55,5.02,;3.16,6.51,;5.04,4.62,;6.13,5.71,;5.44,3.13,;6.93,2.74,;4.35,2.04,;-3.22,-1.56,;-4.62,-2.18,;-5.65,-1.04,;-1.88,-2.33,;-1.88,-3.87,;-.55,-1.56,;.78,-2.33,;.01,-3.66,;1.55,-.99,;2.12,-3.1,;3.49,-2.3,;4.86,-3.1,;6.24,-2.3,;6.24,-.72,;7.61,-3.1,;7.61,-4.68,;8.98,-5.48,;10.36,-4.68,;10.36,-3.1,;8.98,-2.3,)|
Show InChI InChI=1S/C35H44ClN5O6S/c1-21-18-25(19-22(2)31(21)36)47-16-9-14-27-26-12-8-13-28(30-23(3)41(4)39-29(30)20-42)32(26)38-33(27)35(44)40-48(45,46)17-15-37-34(43)24-10-6-5-7-11-24/h8,12-13,18-19,24,38,42H,5-7,9-11,14-17,20H2,1-4H3,(H,37,43)(H,40,44)
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n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50159954
PNG
(CHEMBL3785998 | US10093640, Example 237 | US108440...)
Show SMILES Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(=O)NS(=O)(=O)CCNC(=O)[C@@H]2Cc3ccccc3N2)cc(C)c1Cl |r|
Show InChI InChI=1S/C31H32Cl2N4O5S/c1-18-14-22(15-19(2)28(18)33)42-12-5-7-24-23-10-9-21(32)17-26(23)36-29(24)31(39)37-43(40,41)13-11-34-30(38)27-16-20-6-3-4-8-25(20)35-27/h3-4,6,8-10,14-15,17,27,35-36H,5,7,11-13,16H2,1-2H3,(H,34,38)(H,37,39)/t27-/m0/s1
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US Patent
n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM289078
PNG
(3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-et...)
Show SMILES CCn1nccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H31ClN4O4S/c1-4-36-27(15-16-33-36)26-13-8-12-24-25(14-9-17-40-22-18-20(2)28(32)21(3)19-22)30(34-29(24)26)31(37)35-41(38,39)23-10-6-5-7-11-23/h5-8,10-13,15-16,18-19,34H,4,9,14,17H2,1-3H3,(H,35,37)
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US Patent
n/an/a<100n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, ...

US Patent US10093646 (2018)


BindingDB Entry DOI: 10.7270/Q29P33PN
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%