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Compile Data Set for Download or QSAR

Found 836 hits with Last Name = 'willems' and Initial = 'hm'   
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
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50146629
PNG
(CHEMBL330040 | N-Hydroxy-2-[(4-nitro-benzyl)-(4-tr...)
Show SMILES ONC(=O)CN(Cc1ccc(cc1)[N+]([O-])=O)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H14F3N3O6S/c17-16(18,19)12-3-7-14(8-4-12)29(27,28)21(10-15(23)20-24)9-11-1-5-13(6-2-11)22(25)26/h1-8,24H,9-10H2,(H,20,23)
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3n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50088118
PNG
(2-(N-(4-nitrobenzyl)-2,3,4,5,6-pentafluorophenylsu...)
Show SMILES ONC(=O)CN(Cc1ccc(cc1)[N+]([O-])=O)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C15H10F5N3O6S/c16-10-11(17)13(19)15(14(20)12(10)18)30(28,29)22(6-9(24)21-25)5-7-1-3-8(4-2-7)23(26)27/h1-4,25H,5-6H2,(H,21,24)
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5n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50146636
PNG
(2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAH...)
Show SMILES ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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70n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50146633
PNG
(1-[4-(4-Imidazol-1-yl-phenoxy)-piperidine-1-sulfon...)
Show SMILES ONC(=O)C1CCCCN1S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C20H27N5O5S/c26-20(22-27)19-3-1-2-11-25(19)31(28,29)24-12-8-18(9-13-24)30-17-6-4-16(5-7-17)23-14-10-21-15-23/h4-7,10,14-15,18-19,27H,1-3,8-9,11-13H2,(H,22,26)
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224n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50146635
PNG
(1-(4-Pyridin-2-yl-piperazine-1-sulfonyl)-piperidin...)
Show SMILES ONC(=O)C1CCCCN1S(=O)(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C15H23N5O4S/c21-15(17-22)13-5-2-4-8-20(13)25(23,24)19-11-9-18(10-12-19)14-6-1-3-7-16-14/h1,3,6-7,13,22H,2,4-5,8-12H2,(H,17,21)
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423n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
TACR2


(HAMSTER)
BDBM50366377
PNG
(CHEMBL334721 | MEN-10627)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Show InChI InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 0.0790n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for binding affinity of compound against [125I]NKA binding to neurokinin-2 (NK-2) receptor in hamster urinary bladder


Bioorg Med Chem Lett 7: 31-36 (1997)


Article DOI: 10.1016/S0960-894X(96)00570-7
BindingDB Entry DOI: 10.7270/Q2KD1ZDC
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50146634
PNG
(CHEMBL328903 | N*1*-(2,2-Dimethyl-1-methylcarbamoy...)
Show SMILES CNC(=O)C(NC(=O)C(CC(C)C)C(NS(=O)(=O)c1cccc2cccc(=O)n12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C24H35N5O7S/c1-14(2)13-16(21(31)26-20(23(33)25-6)24(3,4)5)19(22(32)27-34)28-37(35,36)18-12-8-10-15-9-7-11-17(30)29(15)18/h7-12,14,16,19-20,28,34H,13H2,1-6H3,(H,25,33)(H,26,31)(H,27,32)
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n/an/a 1.30n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304736
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc2O1
Show InChI InChI=1S/C28H31N5O5S/c1-5-21-16-33(39(36,37)25-7-6-12-29-28(25)38-21)15-20-13-19(9-8-17(20)2)23(14-26(34)35)22-10-11-24-27(18(22)3)30-31-32(24)4/h6-13,21,23H,5,14-16H2,1-4H3,(H,34,35)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304737
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C29H32N4O6S/c1-5-22-17-33(40(36,37)27-9-7-6-8-25(27)39-22)16-21-12-19(11-10-18(21)2)23(15-28(34)35)20-13-24-29(26(14-20)38-4)32(3)31-30-24/h6-14,22-23H,5,15-17H2,1-4H3,(H,34,35)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304738
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyrido[2...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2cccnc2O1
Show InChI InChI=1S/C28H31N5O6S/c1-5-21-16-33(40(36,37)25-7-6-10-29-28(25)39-21)15-20-11-18(9-8-17(20)2)22(14-26(34)35)19-12-23-27(24(13-19)38-4)32(3)31-30-23/h6-13,21-22H,5,14-16H2,1-4H3,(H,34,35)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304740
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc12
Show InChI InChI=1S/C28H32N6O4S/c1-5-33-13-14-34(39(37,38)25-7-6-12-29-28(25)33)17-21-15-20(9-8-18(21)2)23(16-26(35)36)22-10-11-24-27(19(22)3)30-31-32(24)4/h6-12,15,23H,5,13-14,16-17H2,1-4H3,(H,35,36)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304725
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H30N4O5S/c1-17-9-10-20(23(14-27(33)34)22-11-12-24-28(19(22)3)29-30-31(24)4)13-21(17)16-32-15-18(2)37-25-7-5-6-8-26(25)38(32,35)36/h5-13,18,23H,14-16H2,1-4H3,(H,33,34)/t18-,23?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304732
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ncccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H29N5O6S/c1-16-7-8-18(21(13-25(33)34)19-11-22-26(23(12-19)37-4)31(3)30-29-22)10-20(16)15-32-14-17(2)38-27-24(39(32,35)36)6-5-9-28-27/h5-12,17,21H,13-15H2,1-4H3,(H,33,34)/t17-,21?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304730
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C29H33N5O4S/c1-5-33-14-15-34(39(37,38)27-9-7-6-8-25(27)33)18-22-16-21(11-10-19(22)2)24(17-28(35)36)23-12-13-26-29(20(23)3)30-31-32(26)4/h6-13,16,24H,5,14-15,17-18H2,1-4H3,(H,35,36)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304727
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50146639
PNG
(1-[4-(2,4-Dimethyl-benzyloxy)-benzenesulfonyl]-3-h...)
Show SMILES Cc1ccc(COc2ccc(cc2)S(=O)(=O)N2CCCC(C)(O)C2C(=O)NO)c(C)c1
Show InChI InChI=1S/C22H28N2O6S/c1-15-5-6-17(16(2)13-15)14-30-18-7-9-19(10-8-18)31(28,29)24-12-4-11-22(3,26)20(24)21(25)23-27/h5-10,13,20,26-27H,4,11-12,14H2,1-3H3,(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304887
PNG
(3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benz...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CCc2cn(CC)nn2)C(C)C(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H36N4O5S/c1-5-24-18-32(38(35,36)27-10-8-7-9-26(27)37-24)16-22-15-21(12-11-19(22)3)25(20(4)28(33)34)14-13-23-17-31(6-2)30-29-23/h7-12,15,17,20,24-25H,5-6,13-14,16,18H2,1-4H3,(H,33,34)/t20?,24-,25?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304755
PNG
(3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyri...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2cccnc2O1
Show InChI InChI=1S/C29H33N5O5S/c1-5-22-17-33(40(37,38)26-8-7-13-30-29(26)39-22)16-21-14-20(10-9-18(21)3)24(15-27(35)36)23-11-12-25-28(19(23)4)31-32-34(25)6-2/h7-14,22,24H,5-6,15-17H2,1-4H3,(H,35,36)/t22-,24?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304734
PNG
((R)-3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)[C@@H](CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H30N4O5S/c1-17-9-10-20(23(14-27(33)34)22-11-12-24-28(19(22)3)29-30-31(24)4)13-21(17)16-32-15-18(2)37-25-7-5-6-8-26(25)38(32,35)36/h5-13,18,23H,14-16H2,1-4H3,(H,33,34)/t18-,23-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50071839
PNG
(4-Benzoyl-1-(4-phenoxy-benzenesulfonyl)-[1,4]diaze...)
Show SMILES ONC(=O)C1CN(CCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H25N3O6S/c29-24(26-31)23-18-27(25(30)19-8-3-1-4-9-19)16-7-17-28(23)35(32,33)22-14-12-21(13-15-22)34-20-10-5-2-6-11-20/h1-6,8-15,23,31H,7,16-18H2,(H,26,29)
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n/an/a 22n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM183589
PNG
(US9145354, 241)
Show SMILES CC[C@@H](N[C@H](C)CC(=O)NCCN)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F
Show InChI InChI=1S/C21H27ClFN5O2/c1-3-16(28-12(2)10-18(29)26-9-8-24)14-5-6-15(22)19(20(14)23)21(30)13-4-7-17(25)27-11-13/h4-7,11-12,16,28H,3,8-10,24H2,1-2H3,(H2,25,27)(H,26,29)/t12-,16-/m1/s1
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n/an/a 36n/an/an/an/an/a25



ASTEX THERAPEUTICS LIMITED

US Patent


Assay Description
The HCV NS3 protease functions have been extensively studied and are considered as potential targets for antiviral therapy: see for example the many ...


US Patent US9145354 (2015)


BindingDB Entry DOI: 10.7270/Q2VH5MMZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM183547
PNG
(US9145354, 182)
Show SMILES CC[C@H](NCCCO)c1ccc(Cl)c(C(=O)c2ccccc2)c1F
Show InChI InChI=1S/C19H21ClFNO2/c1-2-16(22-11-6-12-23)14-9-10-15(20)17(18(14)21)19(24)13-7-4-3-5-8-13/h3-5,7-10,16,22-23H,2,6,11-12H2,1H3/t16-/m0/s1
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n/an/a 38n/an/an/an/an/a25



ASTEX THERAPEUTICS LIMITED

US Patent


Assay Description
The HCV NS3 protease functions have been extensively studied and are considered as potential targets for antiviral therapy: see for example the many ...


US Patent US9145354 (2015)


BindingDB Entry DOI: 10.7270/Q2VH5MMZ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50146631
PNG
((S)-2-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methy...)
Show SMILES CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM183530
PNG
(US9145354, 157)
Show SMILES CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(F)c(C(=O)c2ccccc2)c1F
Show InChI InChI=1S/C20H22F2N2O2/c1-3-16(24-12(2)11-17(23)25)14-9-10-15(21)18(19(14)22)20(26)13-7-5-4-6-8-13/h4-10,12,16,24H,3,11H2,1-2H3,(H2,23,25)/t12-,16+/m0/s1
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n/an/a 45n/an/an/an/an/a25



ASTEX THERAPEUTICS LIMITED

US Patent


Assay Description
The HCV NS3 protease functions have been extensively studied and are considered as potential targets for antiviral therapy: see for example the many ...


US Patent US9145354 (2015)


BindingDB Entry DOI: 10.7270/Q2VH5MMZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM183490
PNG
(US9145354, 97)
Show SMILES CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(F)cc2)c1F
Show InChI InChI=1S/C20H21ClF2N2O2/c1-3-16(25-11(2)10-17(24)26)14-8-9-15(21)18(19(14)23)20(27)12-4-6-13(22)7-5-12/h4-9,11,16,25H,3,10H2,1-2H3,(H2,24,26)/t11-,16+/m0/s1
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n/an/a 47n/an/an/an/an/a25



ASTEX THERAPEUTICS LIMITED

US Patent


Assay Description
The HCV NS3 protease functions have been extensively studied and are considered as potential targets for antiviral therapy: see for example the many ...


US Patent US9145354 (2015)


BindingDB Entry DOI: 10.7270/Q2VH5MMZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM183527
PNG
(US9145354, 152)
Show SMILES CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(OC)c(C(=O)c2ccccc2)c1F
Show InChI InChI=1S/C21H25FN2O3/c1-4-16(24-13(2)12-18(23)25)15-10-11-17(27-3)19(20(15)22)21(26)14-8-6-5-7-9-14/h5-11,13,16,24H,4,12H2,1-3H3,(H2,23,25)/t13-,16+/m0/s1
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n/an/a 51n/an/an/an/an/a25



ASTEX THERAPEUTICS LIMITED

US Patent


Assay Description
The HCV NS3 protease functions have been extensively studied and are considered as potential targets for antiviral therapy: see for example the many ...


US Patent US9145354 (2015)


BindingDB Entry DOI: 10.7270/Q2VH5MMZ
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM183469
PNG
(US9145354, 69)
Show SMILES COc1cc(ccc1C#N)C(=O)c1c(Cl)ccc([C@H](N)C2CC2)c1F
Show InChI InChI=1S/C19H16ClFN2O2/c1-25-15-8-11(4-5-12(15)9-22)19(24)16-14(20)7-6-13(17(16)21)18(23)10-2-3-10/h4-8,10,18H,2-3,23H2,1H3/t18-/m1/s1
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n/an/a 52n/an/an/an/an/a25



ASTEX THERAPEUTICS LIMITED

US Patent


Assay Description
The HCV NS3 protease functions have been extensively studied and are considered as potential targets for antiviral therapy: see for example the many ...


US Patent US9145354 (2015)


BindingDB Entry DOI: 10.7270/Q2VH5MMZ
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304937
PNG
(3-(4-Carbamoyl-2-methylphenyl)-3-(3-(((R)-4-ethyl-...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(NC=O)cc2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H30N2O6S/c1-3-24-17-30(37(34,35)27-7-5-4-6-26(27)36-24)16-22-14-21(9-8-19(22)2)25(15-28(32)33)20-10-12-23(13-11-20)29-18-31/h4-14,18,24-25H,3,15-17H2,1-2H3,(H,29,31)(H,32,33)/t24-,25?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304938
PNG
(3-(4-Acetylphenyl)-3-(4-methyl-3-(((R)-4-methyl-1,...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(cc2)C(C)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H29NO6S/c1-18-8-9-23(25(15-28(31)32)22-12-10-21(11-13-22)20(3)30)14-24(18)17-29-16-19(2)35-26-6-4-5-7-27(26)36(29,33)34/h4-14,19,25H,15-17H2,1-3H3,(H,31,32)/t19-,25?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304940
PNG
(3-(1-(2-((Tert-butoxycarbonyl)amino)ethyl)-1H-benz...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CCNC(=O)OC(C)(C)C)nnc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C33H39N5O7S/c1-21-10-11-23(16-25(21)20-37-19-22(2)44-29-8-6-7-9-30(29)46(37,42)43)26(18-31(39)40)24-12-13-28-27(17-24)35-36-38(28)15-14-34-32(41)45-33(3,4)5/h6-13,16-17,22,26H,14-15,18-20H2,1-5H3,(H,34,41)(H,39,40)/t22-,26?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304941
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3CCC(=O)c3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C29H29NO6S/c1-18-7-8-21(24(15-29(32)33)22-10-9-20-11-12-26(31)25(20)14-22)13-23(18)17-30-16-19(2)36-27-5-3-4-6-28(27)37(30,34)35/h3-10,13-14,19,24H,11-12,15-17H2,1-2H3,(H,32,33)/t19-,24?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304942
PNG
(3-(1-(3-((Tert-butoxycarbonyl)amino)propyl)-1H-ben...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CCCNC(=O)OC(C)(C)C)nnc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C34H41N5O7S/c1-22-11-12-24(17-26(22)21-38-20-23(2)45-30-9-6-7-10-31(30)47(38,43)44)27(19-32(40)41)25-13-14-29-28(18-25)36-37-39(29)16-8-15-35-33(42)46-34(3,4)5/h6-7,9-14,17-18,23,27H,8,15-16,19-21H2,1-5H3,(H,35,42)(H,40,41)/t23-,27?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304943
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES CSc1ccc(cc1)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H29NO5S2/c1-18-8-9-21(24(15-27(29)30)20-10-12-23(34-3)13-11-20)14-22(18)17-28-16-19(2)33-25-6-4-5-7-26(25)35(28,31)32/h4-14,19,24H,15-17H2,1-3H3,(H,29,30)/t19-,24?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304944
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3C(=O)CCc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C29H29NO6S/c1-18-7-8-21(25(15-29(32)33)22-9-11-24-20(13-22)10-12-26(24)31)14-23(18)17-30-16-19(2)36-27-5-3-4-6-28(27)37(30,34)35/h3-9,11,13-14,19,25H,10,12,15-17H2,1-2H3,(H,32,33)/t19-,25?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304945
PNG
(3-(2,4-Difluorophenyl)-3-(3-(((R)-4-ethyl-1,1-diox...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(F)cc2F)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C27H27F2NO5S/c1-3-21-16-30(36(33,34)26-7-5-4-6-25(26)35-21)15-19-12-18(9-8-17(19)2)23(14-27(31)32)22-11-10-20(28)13-24(22)29/h4-13,21,23H,3,14-16H2,1-2H3,(H,31,32)/t21-,23?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304946
PNG
(3-(2,4-Difluorophenyl)-3-(4-methyl-3-(((R)-4-methy...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(F)cc2F)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C26H25F2NO5S/c1-16-7-8-18(22(13-26(30)31)21-10-9-20(27)12-23(21)28)11-19(16)15-29-14-17(2)34-24-5-3-4-6-25(24)35(29,32)33/h3-12,17,22H,13-15H2,1-2H3,(H,30,31)/t17-,22?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304948
PNG
(3-(4-Acetyl-2-methylphenyl)-3-(4-methyl-3-(((R)-4-...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(cc2C)C(C)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C29H31NO6S/c1-18-9-10-23(26(15-29(32)33)25-12-11-22(21(4)31)13-19(25)2)14-24(18)17-30-16-20(3)36-27-7-5-6-8-28(27)37(30,34)35/h5-14,20,26H,15-17H2,1-4H3,(H,32,33)/t20-,26?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304949
PNG
(3-(4-Acetyl-2-methylphenyl)-3-(3-(((R)-4-ethyl-1,1...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(cc2C)C(C)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C30H33NO6S/c1-5-25-18-31(38(35,36)29-9-7-6-8-28(29)37-25)17-24-15-23(11-10-19(24)2)27(16-30(33)34)26-13-12-22(21(4)32)14-20(26)3/h6-15,25,27H,5,16-18H2,1-4H3,(H,33,34)/t25-,27?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304950
PNG
(3-(2-Methyl-1-oxoisoindolin-5-yl)-3-(4-methyl-3-((...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3C(=O)N(C)Cc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C29H30N2O6S/c1-18-8-9-20(25(14-28(32)33)21-10-11-24-23(13-21)16-30(3)29(24)34)12-22(18)17-31-15-19(2)37-26-6-4-5-7-27(26)38(31,35)36/h4-13,19,25H,14-17H2,1-3H3,(H,32,33)/t19-,25?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304951
PNG
(3-(2,2-Dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)-3...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3C(=O)C(C)(C)Cc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C31H33NO6S/c1-19-9-10-21(26(15-29(33)34)22-11-12-25-23(13-22)16-31(3,4)30(25)35)14-24(19)18-32-17-20(2)38-27-7-5-6-8-28(27)39(32,36)37/h5-14,20,26H,15-18H2,1-4H3,(H,33,34)/t20-,26?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304952
PNG
(3-(2-Ethyl-1,3-dioxoisoindolin-5-yl)-3-(4-methyl-3...)
Show SMILES CCN1C(=O)c2ccc(cc2C1=O)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C30H30N2O7S/c1-4-32-29(35)23-12-11-21(14-25(23)30(32)36)24(15-28(33)34)20-10-9-18(2)22(13-20)17-31-16-19(3)39-26-7-5-6-8-27(26)40(31,37)38/h5-14,19,24H,4,15-17H2,1-3H3,(H,33,34)/t19-,24?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304953
PNG
(3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benz...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3C(=O)N(CC)C(=O)c3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C31H32N2O7S/c1-4-23-18-32(41(38,39)28-9-7-6-8-27(28)40-23)17-22-14-20(11-10-19(22)3)25(16-29(34)35)21-12-13-24-26(15-21)31(37)33(5-2)30(24)36/h6-15,23,25H,4-5,16-18H2,1-3H3,(H,34,35)/t23-,25?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304961
PNG
(2-{4,32-Dimethyl-30,30-dioxo-23-oxa-30λ6-thia...)
Show SMILES Cc1ccc2cc1CN1CC(CCCCCn3nnc4c(C)c(ccc34)C2CC(O)=O)Oc2ccccc2S1(=O)=O
Show InChI InChI=1S/C31H34N4O5S/c1-20-11-12-22-16-23(20)18-34-19-24(40-28-9-5-6-10-29(28)41(34,38)39)8-4-3-7-15-35-27-14-13-25(26(22)17-30(36)37)21(2)31(27)32-33-35/h5-6,9-14,16,24,26H,3-4,7-8,15,17-19H2,1-2H3,(H,36,37)
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304964
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(c2ccc3n(C)nnc3c2C)C(C)(C)C(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C31H36N4O5S/c1-7-23-18-35(41(38,39)27-11-9-8-10-26(27)40-23)17-22-16-21(13-12-19(22)2)28(31(4,5)30(36)37)24-14-15-25-29(20(24)3)32-33-34(25)6/h8-16,23,28H,7,17-18H2,1-6H3,(H,36,37)/t23-,28?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304965
PNG
((S)-3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)[C@@H](c2ccc3n(C)nnc3c2C)C(C)(C)C(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C31H36N4O5S/c1-7-23-18-35(41(38,39)27-11-9-8-10-26(27)40-23)17-22-16-21(13-12-19(22)2)28(31(4,5)30(36)37)24-14-15-25-29(20(24)3)32-33-34(25)6/h8-16,23,28H,7,17-18H2,1-6H3,(H,36,37)/t23-,28+/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304873
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES Cc1ccc(cc1CN1Cc2ccccc2CCS1(=O)=O)C(CC(O)=O)c1ccc2n(C)nnc2c1C
Show InChI InChI=1S/C28H30N4O4S/c1-18-8-9-21(25(15-27(33)34)24-10-11-26-28(19(24)2)29-30-31(26)3)14-23(18)17-32-16-22-7-5-4-6-20(22)12-13-37(32,35)36/h4-11,14,25H,12-13,15-17H2,1-3H3,(H,33,34)
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304874
PNG
(3-(1,4-Dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES Cc1ccc(cc1CN1CC2CCCCC2CS1(=O)=O)C(CC(O)=O)c1ccc2n(C)nnc2c1C
Show InChI InChI=1S/C27H34N4O4S/c1-17-8-9-19(12-22(17)15-31-14-20-6-4-5-7-21(20)16-36(31,34)35)24(13-26(32)33)23-10-11-25-27(18(23)2)28-29-30(25)3/h8-12,20-21,24H,4-7,13-16H2,1-3H3,(H,32,33)
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
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