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Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'frost' and Initial = 'e'   
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
Collagenase 3


(Homo sapiens (Human))
BDBM50268316
PNG
(CHEMBL4080186)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2scc(C3CCCCC3)c2c(=O)[nH]1
Show InChI InChI=1S/C22H22N4O4S/c27-17-10-30-16-7-6-12(8-15(16)24-17)9-23-21(29)19-25-20(28)18-14(11-31-22(18)26-19)13-4-2-1-3-5-13/h6-8,11,13H,1-5,9-10H2,(H,23,29)(H,24,27)(H,25,26,28)
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0.470n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50268309
PNG
(CHEMBL4088060)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2sc3CCCCCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C22H22N4O4S/c27-17-11-30-15-8-7-12(9-14(15)24-17)10-23-21(29)19-25-20(28)18-13-5-3-1-2-4-6-16(13)31-22(18)26-19/h7-9H,1-6,10-11H2,(H,23,29)(H,24,27)(H,25,26,28)
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0.590n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50268309
PNG
(CHEMBL4088060)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2sc3CCCCCCc3c2c(=O)[nH]1
Show InChI InChI=1S/C22H22N4O4S/c27-17-11-30-15-8-7-12(9-14(15)24-17)10-23-21(29)19-25-20(28)18-13-5-3-1-2-4-6-16(13)31-22(18)26-19/h7-9H,1-6,10-11H2,(H,23,29)(H,24,27)(H,25,26,28)
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0.710n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as s...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50268317
PNG
(CHEMBL4076356)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2sc(cc2c(=O)[nH]1)C1CCCCC1
Show InChI InChI=1S/C22H22N4O4S/c27-18-11-30-16-7-6-12(8-15(16)24-18)10-23-21(29)19-25-20(28)14-9-17(31-22(14)26-19)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,23,29)(H,24,27)(H,25,26,28)
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3.30n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as s...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50268316
PNG
(CHEMBL4080186)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2scc(C3CCCCC3)c2c(=O)[nH]1
Show InChI InChI=1S/C22H22N4O4S/c27-17-10-30-16-7-6-12(8-15(16)24-17)9-23-21(29)19-25-20(28)18-14(11-31-22(18)26-19)13-4-2-1-3-5-13/h6-8,11,13H,1-5,9-10H2,(H,23,29)(H,24,27)(H,25,26,28)
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19n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as s...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50268317
PNG
(CHEMBL4076356)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2sc(cc2c(=O)[nH]1)C1CCCCC1
Show InChI InChI=1S/C22H22N4O4S/c27-18-11-30-16-7-6-12(8-15(16)24-18)10-23-21(29)19-25-20(28)14-9-17(31-22(14)26-19)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,23,29)(H,24,27)(H,25,26,28)
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25n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50268310
PNG
(CHEMBL4069479)
Show SMILES FC(F)(F)c1ccc(cc1)-c1csc2nc([nH]c(=O)c12)C(=O)NCc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C23H15F3N4O4S/c24-23(25,26)13-4-2-12(3-5-13)14-10-35-22-18(14)20(32)29-19(30-22)21(33)27-8-11-1-6-16-15(7-11)28-17(31)9-34-16/h1-7,10H,8-9H2,(H,27,33)(H,28,31)(H,29,30,32)
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36n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50268311
PNG
(CHEMBL4104422)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2scc(CCc3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C24H20N4O4S/c29-19-12-32-18-9-7-15(10-17(18)26-19)11-25-23(31)21-27-22(30)20-16(13-33-24(20)28-21)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,13H,6,8,11-12H2,(H,25,31)(H,26,29)(H,27,28,30)
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190n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50268311
PNG
(CHEMBL4104422)
Show SMILES O=C(NCc1ccc2OCC(=O)Nc2c1)c1nc2scc(CCc3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C24H20N4O4S/c29-19-12-32-18-9-7-15(10-17(18)26-19)11-25-23(31)21-27-22(30)20-16(13-33-24(20)28-21)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,13H,6,8,11-12H2,(H,25,31)(H,26,29)(H,27,28,30)
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6.50E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as s...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))
BDBM50268310
PNG
(CHEMBL4069479)
Show SMILES FC(F)(F)c1ccc(cc1)-c1csc2nc([nH]c(=O)c12)C(=O)NCc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C23H15F3N4O4S/c24-23(25,26)13-4-2-12(3-5-13)14-10-35-22-18(14)20(32)29-19(30-22)21(33)27-8-11-1-6-16-15(7-11)28-17(31)9-34-16/h1-7,10H,8-9H2,(H,27,33)(H,28,31)(H,29,30,32)
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8.50E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as s...


ACS Med Chem Lett 8: 654-659 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00130
BindingDB Entry DOI: 10.7270/Q2MS3W8M
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174783
PNG
(1-tert-butyl 5-methyl (3S,5R)-7'-methoxy-3'-methyl...)
Show SMILES COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C23H28N4O7/c1-22(2,3)34-21(30)27-11-23(9-16(27)20(29)32-6)25-15-8-17(31-5)14(18-10-24-12-33-18)7-13(15)19(28)26(23)4/h7-8,10,12,16,25H,9,11H2,1-6H3/t16-,23+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174782
PNG
(CHEMBL198729 | N,N-diethyl-7'-methoxy-3'-methyl-6'...)
Show SMILES CCN(CC)C(=O)N1CCC2(C1)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C21H27N5O4/c1-5-25(6-2)20(28)26-8-7-21(12-26)23-16-10-17(29-4)15(18-11-22-13-30-18)9-14(16)19(27)24(21)3/h9-11,13,23H,5-8,12H2,1-4H3
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n/an/a 45n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174790
PNG
(7-methoxy-2,3-dimethyl-6-(oxazol-5-yl)-2-styryl-2,...)
Show SMILES COc1cc2NC(C)(\C=C\c3ccccc3)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C22H21N3O3/c1-22(10-9-15-7-5-4-6-8-15)24-18-12-19(27-3)17(20-13-23-14-28-20)11-16(18)21(26)25(22)2/h4-14,24H,1-3H3/b10-9+
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n/an/a 49n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174792
PNG
(CHEMBL199075 | N-(2,4-difluorophenyl)-7'-methoxy-N...)
Show SMILES COc1cc2NC3(CCN(C3)C(=O)N(C)c3ccc(F)cc3F)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C24H23F2N5O4/c1-29(19-5-4-14(25)8-17(19)26)23(33)31-7-6-24(12-31)28-18-10-20(34-3)16(21-11-27-13-35-21)9-15(18)22(32)30(24)2/h4-5,8-11,13,28H,6-7,12H2,1-3H3
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n/an/a 51n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174796
PNG
(7'-methoxy-N,3'-dimethyl-6'-(1,3-oxazol-5-yl)-4'-o...)
Show SMILES COc1cc2NC3(CCN(C3)C(=O)N(C)c3ccccc3)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C24H25N5O4/c1-27(16-7-5-4-6-8-16)23(31)29-10-9-24(14-29)26-19-12-20(32-3)18(21-13-25-15-33-21)11-17(19)22(30)28(24)2/h4-8,11-13,15,26H,9-10,14H2,1-3H3
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n/an/a 64n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174795
PNG
(7'-methoxy-3'-methyl-6'-(1,3-oxazol-5-yl)-1-[(pipe...)
Show SMILES COc1cc2NC3(CCN(C3)C(=O)N3CCCCC3)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C22H27N5O4/c1-25-20(28)15-10-16(19-12-23-14-31-19)18(30-2)11-17(15)24-22(25)6-9-27(13-22)21(29)26-7-4-3-5-8-26/h10-12,14,24H,3-9,13H2,1-2H3
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n/an/a 68n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174789
PNG
(7'-methoxy-3'-methyl-6'-(1,3-oxazol-5-yl)-4'-oxo-N...)
Show SMILES COc1cc2NC3(CCN(C3)C(=O)N(C(C)C)C(C)C)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C23H31N5O4/c1-14(2)28(15(3)4)22(30)27-8-7-23(12-27)25-18-10-19(31-6)17(20-11-24-13-32-20)9-16(18)21(29)26(23)5/h9-11,13-15,25H,7-8,12H2,1-6H3
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n/an/a 71n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174785
PNG
(CHEMBL372753 | N,7'-dimethoxy-N,3'-dimethyl-6'-(1,...)
Show SMILES CON(C)C(=O)N1CCC2(C1)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C19H23N5O5/c1-22-17(25)12-7-13(16-9-20-11-29-16)15(27-3)8-14(12)21-19(22)5-6-24(10-19)18(26)23(2)28-4/h7-9,11,21H,5-6,10H2,1-4H3
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n/an/a 79n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174791
PNG
(CHEMBL197163 | ethyl 7'-methoxy-3'-methyl-6'-(1,3-...)
Show SMILES CCOC(=O)N1CCC2(C1)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C19H22N4O5/c1-4-27-18(25)23-6-5-19(10-23)21-14-8-15(26-3)13(16-9-20-11-28-16)7-12(14)17(24)22(19)2/h7-9,11,21H,4-6,10H2,1-3H3
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n/an/a 80n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174788
PNG
(1-(2,2-dimethylpropanoyl)-7'-methoxy-3'-methyl-6'-...)
Show SMILES COc1cc2NC3(CCN(C3)C(=O)C(C)(C)C)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C21H26N4O4/c1-20(2,3)19(27)25-7-6-21(11-25)23-15-9-16(28-5)14(17-10-22-12-29-17)8-13(15)18(26)24(21)4/h8-10,12,23H,6-7,11H2,1-5H3
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n/an/a 94n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174781
PNG
(7'-methoxy-3'-methyl-6'-(1,3-oxazol-5-yl)-3',4',1,...)
Show SMILES COc1cc2NC3(Cc4ccsc4C3)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C19H17N3O3S/c1-22-18(23)12-5-13(16-9-20-10-25-16)15(24-2)6-14(12)21-19(22)7-11-3-4-26-17(11)8-19/h3-6,9-10,21H,7-8H2,1-2H3
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n/an/a 96n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174793
PNG
(CHEMBL371533 | tert-butyl 7'-methoxy-6'-(1,3-oxazo...)
Show SMILES COc1cc2NC3(CCN(C3)C(=O)OC(C)(C)C)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C21H26N4O5/c1-20(2,3)30-19(27)25-7-6-21(11-25)23-15-9-16(28-5)14(17-10-22-12-29-17)8-13(15)18(26)24(21)4/h8-10,12,23H,6-7,11H2,1-5H3
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n/an/a 104n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50160367
PNG
(7-Methoxy-3-methyl-6-oxazol-5-yl-1H-quinazoline-2,...)
Show SMILES COc1cc2[nH]c(=O)n(C)c(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C13H11N3O4/c1-16-12(17)7-3-8(11-5-14-6-20-11)10(19-2)4-9(7)15-13(16)18/h3-6H,1-2H3,(H,15,18)
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n/an/a 104n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174798
PNG
(CHEMBL373029 | N-ethyl-7'-methoxy-3'-methyl-6'-(1,...)
Show SMILES CCNC(=O)N1CCC2(C1)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C19H23N5O4/c1-4-21-18(26)24-6-5-19(10-24)22-14-8-15(27-3)13(16-9-20-11-28-16)7-12(14)17(25)23(19)2/h7-9,11,22H,4-6,10H2,1-3H3,(H,21,26)
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n/an/a 119n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174786
PNG
(7-methoxy-2,2,3-trimethyl-6-(oxazol-5-yl)-2,3-dihy...)
Show SMILES COc1cc2NC(C)(C)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C15H17N3O3/c1-15(2)17-11-6-12(20-4)10(13-7-16-8-21-13)5-9(11)14(19)18(15)3/h5-8,17H,1-4H3
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n/an/a 192n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174780
PNG
(7-methoxy-2,2-dimethyl-6-(oxazol-5-yl)-3-(2-(pyrid...)
Show SMILES COc1cc2NC(C)(C)N(CCc3ccncc3)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C21H22N4O3/c1-21(2)24-17-11-18(27-3)16(19-12-23-13-28-19)10-15(17)20(26)25(21)9-6-14-4-7-22-8-5-14/h4-5,7-8,10-13,24H,6,9H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174784
PNG
(7'-methoxy-3'-methyl-6'-(1,3-oxazol-5-yl)-1'H-spir...)
Show SMILES COc1cc2NC3(CCCC3)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C17H19N3O3/c1-20-16(21)11-7-12(15-9-18-10-23-15)14(22-2)8-13(11)19-17(20)5-3-4-6-17/h7-10,19H,3-6H2,1-2H3
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n/an/a 328n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174799
PNG
(1-tert-butyl 5-methyl (3S,5S)-7'-methoxy-3'-methyl...)
Show SMILES COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C23H28N4O7/c1-22(2,3)34-21(30)27-11-23(9-16(27)20(29)32-6)25-15-8-17(31-5)14(18-10-24-12-33-18)7-13(15)19(28)26(23)4/h7-8,10,12,16,25H,9,11H2,1-6H3/t16-,23-/m0/s1
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n/an/a 369n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174797
PNG
(7'-methoxy-3'-methyl-6'-(1,3-oxazol-5-yl)-4'-oxo-N...)
Show SMILES COc1cc2NC3(CCN(C3)C(=O)Nc3ccccc3)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C23H23N5O4/c1-27-21(29)16-10-17(20-12-24-14-32-20)19(31-2)11-18(16)26-23(27)8-9-28(13-23)22(30)25-15-6-4-3-5-7-15/h3-7,10-12,14,26H,8-9,13H2,1-2H3,(H,25,30)
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n/an/a 393n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174787
PNG
(7'-methoxy-3'-methyl-6'-(1,3-oxazol-5-yl)-2,3,5,6-...)
Show SMILES COc1cc2NC3(CCOCC3)N(C)C(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C17H19N3O4/c1-20-16(21)11-7-12(15-9-18-10-24-15)14(22-2)8-13(11)19-17(20)3-5-23-6-4-17/h7-10,19H,3-6H2,1-2H3
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n/an/a 526n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50174794
PNG
(1-tert-butyl 5-methyl (3R,5S)-7'-methoxy-3'-methyl...)
Show SMILES COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C23H28N4O7/c1-22(2,3)34-21(30)27-11-23(9-16(27)20(29)32-6)25-15-8-17(31-5)14(18-10-24-12-33-18)7-13(15)19(28)26(23)4/h7-8,10,12,16,25H,9,11H2,1-6H3/t16-,23+/m0/s1
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n/an/a 948n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair