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Compile Data Set for Download or QSAR

Found 331 hits with Last Name = 'celatka' and Initial = 'ca'   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM12972
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#7]-[#6@H](-[#6])-c1ccc(Br)cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C32H41BrN8O5S/c1-18(2)26(29(45)39-24(5-4-14-37-31(34)35)27(43)30-36-15-16-47-30)41-28(44)25(17-20-6-12-23(42)13-7-20)40-32(46)38-19(3)21-8-10-22(33)11-9-21/h6-13,15-16,18-19,24-26,42H,4-5,14,17H2,1-3H3,(H,39,45)(H,41,44)(H4,34,35,37)(H2,38,40,46)/t19-,24+,25+,26+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12973
PNG
((2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}am...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#7]-[#6@H](-[#6])-c1ccc(Br)cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C29H44BrN11O4S/c1-16(2)22(25(44)39-20(6-4-12-36-27(31)32)23(42)26-35-14-15-46-26)41-24(43)21(7-5-13-37-28(33)34)40-29(45)38-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,39,44)(H,41,43)(H4,31,32,36)(H4,33,34,37)(H2,38,40,45)/t17-,20+,21+,22+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12974
PNG
((2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}am...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#7]-[#6@H](-[#6])-c1ccc(Br)cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C27H38BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12962
PNG
((2S)-2-({[1-(4-bromophenyl)ethyl]carbamoyl}amino)-...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6](-[#6])-c1ccc(Br)cc1)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C29H43BrN8O4S/c1-16(2)15-22(37-29(42)35-18(5)19-8-10-20(30)11-9-19)25(40)38-23(17(3)4)26(41)36-21(7-6-12-34-28(31)32)24(39)27-33-13-14-43-27/h8-11,13-14,16-18,21-23H,6-7,12,15H2,1-5H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t18?,21-,22-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12968
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#7]-[#6@H](-[#6])-c1ccc(Br)cc1)-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C31H45BrN8O4S/c1-18(2)24(27(42)38-23(10-7-15-36-30(33)34)26(41)29-35-16-17-45-29)39-28(43)25(21-8-5-4-6-9-21)40-31(44)37-19(3)20-11-13-22(32)14-12-20/h11-14,16-19,21,23-25H,4-10,15H2,1-3H3,(H,38,42)(H,39,43)(H4,33,34,36)(H2,37,40,44)/t19-,23+,24+,25+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12977
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1cccnc1)-[#7]-[#6](=O)-[#7]-[#6@H](-[#6])-c1ccc(Br)cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C31H40BrN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12970
PNG
((2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazo...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1cccnc1)-[#7]-[#6](=O)-[#7]-[#6@H](-[#6])-c1ccc(F)cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C31H40FN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23+,24+,25+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12975
PNG
((2S)-2-[(2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1 |r,wU:7.19,34.36,22.24,wD:3.3,(-2.47,-.39,;-1.14,.38,;.19,-.39,;-1.14,1.92,;-2.47,2.69,;-3.81,1.92,;-3.81,.38,;-5.14,2.69,;-5.14,4.23,;-5.54,5.72,;-4.62,6.96,;-5.52,8.21,;-6.99,7.75,;-8.31,8.53,;-9.65,7.77,;-9.67,6.23,;-8.34,5.45,;-7,6.21,;-6.47,1.92,;-7.81,2.69,;-7.81,4.23,;-9.14,1.92,;-10.48,2.69,;-10.48,4.23,;-11.81,1.92,;-13.14,2.69,;-14.48,1.92,;-14.48,.38,;-15.81,-.39,;-13.14,-.39,;-11.81,.38,;.19,2.69,;.19,4.23,;1.53,1.92,;2.86,2.69,;2.86,4.23,;4.19,5,;4.19,6.54,;2.86,7.31,;2.86,8.85,;4.19,9.62,;1.53,9.62,;4.19,1.92,;4.19,.38,;5.53,2.69,;7.07,2.69,;7.54,4.16,;6.3,5.06,;5.05,4.16,)|
Show InChI InChI=1S/C34H42BrN9O4S/c1-19(2)28(31(47)42-26(9-6-14-39-33(36)37)29(45)32-38-15-16-49-32)44-30(46)27(17-22-18-40-25-8-5-4-7-24(22)25)43-34(48)41-20(3)21-10-12-23(35)13-11-21/h4-5,7-8,10-13,15-16,18-20,26-28,40H,6,9,14,17H2,1-3H3,(H,42,47)(H,44,46)(H4,36,37,39)(H2,41,43,48)/t20-,26+,27+,28+/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12976
PNG
((2S)-2-({[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}am...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#7]-[#6@H](-[#6])-c1ccc(Br)cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120351
PNG
(US8703811, 93)
Show SMILES Cc1nc2cc3ccccc3cc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C20H17N3OS/c1-12-21-16-10-13-4-2-3-5-14(13)11-17(16)23(12)19-9-8-18(25-19)20(24)22-15-6-7-15/h2-5,8-11,15H,6-7H2,1H3,(H,22,24)
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n/an/a 35n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120317
PNG
(US8703811, 58)
Show SMILES Cc1nc2ccc(OC(F)(F)F)cc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H14F3N3O2S/c1-9-21-12-5-4-11(25-17(18,19)20)8-13(12)23(9)15-7-6-14(26-15)16(24)22-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,24)
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US Patent
n/an/a 36n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120319
PNG
(US8703811, 60)
Show SMILES Cc1ccc2n(cnc2c1)-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H15N3OS/c1-10-2-5-13-12(8-10)17-9-19(13)15-7-6-14(21-15)16(20)18-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,18,20)
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US Patent
n/an/a 38n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium vivax)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Assay was determined using a continuous assay.


J Biol Chem 283: 35078-85 (2008)


Article DOI: 10.1074/jbc.M804990200
BindingDB Entry DOI: 10.7270/Q2VH5MFQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120301
PNG
(US8703811, 40 | US8703811, 41)
Show SMILES Cc1nc2cc(Cl)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H14ClN3OS/c1-9-18-12-8-10(17)2-5-13(12)20(9)15-7-6-14(22-15)16(21)19-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,19,21)
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US Patent
n/an/a 40n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium vivax)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 40n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120323
PNG
(US8703811, 64)
Show SMILES Cc1nc2cc(ccc2n1-c1ccc(s1)C(=O)NC1CC1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3OS/c1-9-21-12-8-10(17(18,19)20)2-5-13(12)23(9)15-7-6-14(25-15)16(24)22-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,22,24)
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n/an/a 41n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120324
PNG
(US8703811, 65)
Show SMILES Cc1nc2c(C)cccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H17N3OS/c1-10-4-3-5-13-16(10)18-11(2)20(13)15-9-8-14(22-15)17(21)19-12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,19,21)
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n/an/a 42n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM92604
PNG
(DHOD Inhibitor, 3 | US8703811, 1)
Show SMILES CCCNC(=O)c1ccc(s1)-n1c(C)cc2ccccc12
Show InChI InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
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n/an/a 42n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12963
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(Cl)cc1Cl)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)13-19(17)30)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120315
PNG
(US8703811, 55)
Show SMILES CCNC(=O)c1ccc(s1)-n1cnc2cc(Cl)ccc12
Show InChI InChI=1S/C14H12ClN3OS/c1-2-16-14(19)12-5-6-13(20-12)18-8-17-10-7-9(15)3-4-11(10)18/h3-8H,2H2,1H3,(H,16,19)
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n/an/a 56n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120305
PNG
(US8703811, 44)
Show SMILES Cc1nc2cc(C)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H17N3OS/c1-10-3-6-14-13(9-10)18-11(2)20(14)16-8-7-15(22-16)17(21)19-12-4-5-12/h3,6-9,12H,4-5H2,1-2H3,(H,19,21)
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n/an/a 56n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM50379142
PNG
(CHEMBL2012824 | US8703811, 23)
Show SMILES O=C(NC1CC1)c1ccc(s1)-n1cnc2ccccc12
Show InChI InChI=1S/C15H13N3OS/c19-15(17-10-5-6-10)13-7-8-14(20-13)18-9-16-11-3-1-2-4-12(11)18/h1-4,7-10H,5-6H2,(H,17,19)
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n/an/a 56n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120301
PNG
(US8703811, 40 | US8703811, 41)
Show SMILES Cc1nc2cc(Cl)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H14ClN3OS/c1-9-18-12-8-10(17)2-5-13(12)20(9)15-7-6-14(22-15)16(21)19-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,19,21)
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n/an/a 58n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120328
PNG
(US8703811, 70)
Show SMILES Fc1ccc2n(cnc2c1)-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C15H12FN3OS/c16-9-1-4-12-11(7-9)17-8-19(12)14-6-5-13(21-14)15(20)18-10-2-3-10/h1,4-8,10H,2-3H2,(H,18,20)
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n/an/a 58n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial [100-517]


(Plasmodium berghei)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Assay was determined using a continuous assay.


J Biol Chem 283: 35078-85 (2008)


Article DOI: 10.1074/jbc.M804990200
BindingDB Entry DOI: 10.7270/Q2VH5MFQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial [100-517]


(Plasmodium berghei)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 60n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial [100-517]


(Plasmodium berghei)
BDBM92604
PNG
(DHOD Inhibitor, 3 | US8703811, 1)
Show SMILES CCCNC(=O)c1ccc(s1)-n1c(C)cc2ccccc12
Show InChI InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
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n/an/a 60n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Assay was determined using a continuous assay.


J Biol Chem 283: 35078-85 (2008)


Article DOI: 10.1074/jbc.M804990200
BindingDB Entry DOI: 10.7270/Q2VH5MFQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial [100-517]


(Plasmodium berghei)
BDBM92604
PNG
(DHOD Inhibitor, 3 | US8703811, 1)
Show SMILES CCCNC(=O)c1ccc(s1)-n1c(C)cc2ccccc12
Show InChI InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
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n/an/a 60n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12955
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(Cl)c(Cl)c1)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)19(30)13-17)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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n/an/a 63n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM92604
PNG
(DHOD Inhibitor, 3 | US8703811, 1)
Show SMILES CCCNC(=O)c1ccc(s1)-n1c(C)cc2ccccc12
Show InChI InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
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n/an/a 64n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM50379157
PNG
(CHEMBL1234899 | US8703811, 57)
Show SMILES Cc1nc2cc(OC(F)(F)F)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H14F3N3O2S/c1-9-21-12-8-11(25-17(18,19)20)4-5-13(12)23(9)15-7-6-14(26-15)16(24)22-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,24)
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n/an/a 64n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120325
PNG
(US8703811, 66)
Show SMILES CCc1nc2cc(F)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H16FN3OS/c1-2-15-20-12-9-10(18)3-6-13(12)21(15)16-8-7-14(23-16)17(22)19-11-4-5-11/h3,6-9,11H,2,4-5H2,1H3,(H,19,22)
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n/an/a 67n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM92604
PNG
(DHOD Inhibitor, 3 | US8703811, 1)
Show SMILES CCCNC(=O)c1ccc(s1)-n1c(C)cc2ccccc12
Show InChI InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
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n/an/a 70n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM50379146
PNG
(CHEMBL2012829 | US8703811, 31 | US8703811, 32)
Show SMILES Cc1nc2ccccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H15N3OS/c1-10-17-12-4-2-3-5-13(12)19(10)15-9-8-14(21-15)16(20)18-11-6-7-11/h2-5,8-9,11H,6-7H2,1H3,(H,18,20)
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n/an/a 74n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120320
PNG
(US8703811, 61)
Show SMILES CCNC(=O)c1ccc(s1)-n1cnc2cc(C)ccc12
Show InChI InChI=1S/C15H15N3OS/c1-3-16-15(19)13-6-7-14(20-13)18-9-17-11-8-10(2)4-5-12(11)18/h4-9H,3H2,1-2H3,(H,16,19)
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n/an/a 75n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12956
PNG
((2S,3R)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thi...)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(Cl)c(Cl)c1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C29H42Cl2N8O4S/c1-5-17(4)23(26(42)37-21(7-6-10-35-28(32)33)24(40)27-34-11-12-44-27)39-25(41)22(13-16(2)3)38-29(43)36-15-18-8-9-19(30)20(31)14-18/h8-9,11-12,14,16-17,21-23H,5-7,10,13,15H2,1-4H3,(H,37,42)(H,39,41)(H4,32,33,35)(H2,36,38,43)/t17?,21-,22-,23-/m0/s1
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n/an/a 76n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 83n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Assay was determined using a continuous assay.


J Biol Chem 283: 35078-85 (2008)


Article DOI: 10.1074/jbc.M804990200
BindingDB Entry DOI: 10.7270/Q2VH5MFQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 83n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120303
PNG
(US8703811, 42 | US8703811, 43)
Show SMILES Cc1nc2cc(F)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H14FN3OS/c1-9-18-12-8-10(17)2-5-13(12)20(9)15-7-6-14(22-15)16(21)19-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,19,21)
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n/an/a 88n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120356
PNG
(US8703811, 98)
Show SMILES Cc1nc2ccc(cc2n1-c1ccc(s1)C(=O)NC1CC1)-c1ccccc1
Show InChI InChI=1S/C22H19N3OS/c1-14-23-18-10-7-16(15-5-3-2-4-6-15)13-19(18)25(14)21-12-11-20(27-21)22(26)24-17-8-9-17/h2-7,10-13,17H,8-9H2,1H3,(H,24,26)
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n/an/a 89n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12946
PNG
((2S)-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazo...)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(Cl)c(Cl)c1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C31H38Cl2N8O4S/c1-18(2)25(28(44)39-23(9-6-12-37-30(34)35)26(42)29-36-13-14-46-29)41-27(43)24(16-19-7-4-3-5-8-19)40-31(45)38-17-20-10-11-21(32)22(33)15-20/h3-5,7-8,10-11,13-15,18,23-25H,6,9,12,16-17H2,1-2H3,(H,39,44)(H,41,43)(H4,34,35,37)(H2,38,40,45)/t23-,24-,25-/m0/s1
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n/an/a 93n/an/an/an/a7.430



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120312
PNG
(US8703811, 52)
Show SMILES CCNC(=O)c1ccc(s1)-n1c(C)nc2cc(Cl)ccc12
Show InChI InChI=1S/C15H14ClN3OS/c1-3-17-15(20)13-6-7-14(21-13)19-9(2)18-11-8-10(16)4-5-12(11)19/h4-8H,3H2,1-2H3,(H,17,20)
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n/an/a 94n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM50379146
PNG
(CHEMBL2012829 | US8703811, 31 | US8703811, 32)
Show SMILES Cc1nc2ccccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H15N3OS/c1-10-17-12-4-2-3-5-13(12)19(10)15-9-8-14(21-15)16(20)18-11-6-7-11/h2-5,8-9,11H,6-7H2,1H3,(H,18,20)
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n/an/a 99n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50379157
PNG
(CHEMBL1234899 | US8703811, 57)
Show SMILES Cc1nc2cc(OC(F)(F)F)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H14F3N3O2S/c1-9-21-12-8-11(25-17(18,19)20)4-5-13(12)23(9)15-7-6-14(26-15)16(24)22-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,24)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 using bufuralol as substrate after 10 mins by LC-MS/MS analysis


ACS Med Chem Lett 2: 708-713 (2011)


Article DOI: 10.1021/ml200143c
BindingDB Entry DOI: 10.7270/Q2C24XDS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120303
PNG
(US8703811, 42 | US8703811, 43)
Show SMILES Cc1nc2cc(F)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H14FN3OS/c1-9-18-12-8-10(17)2-5-13(12)20(9)15-7-6-14(22-15)16(21)19-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,19,21)
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n/an/a 104n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120326
PNG
(US8703811, 68)
Show SMILES CCNC(=O)c1ccc(s1)-n1cnc2cc(F)ccc12
Show InChI InChI=1S/C14H12FN3OS/c1-2-16-14(19)12-5-6-13(20-12)18-8-17-10-7-9(15)3-4-11(10)18/h3-8H,2H2,1H3,(H,16,19)
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n/an/a 105n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120353
PNG
(US8703811, 95)
Show SMILES Cc1nc2cc(F)c(F)cc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H13F2N3OS/c1-8-19-12-6-10(17)11(18)7-13(12)21(8)15-5-4-14(23-15)16(22)20-9-2-3-9/h4-7,9H,2-3H2,1H3,(H,20,22)
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n/an/a 105n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial [100-517]


(Plasmodium berghei)
BDBM92603
PNG
(DHOD Inhibitor, 2 | US8703811, 3)
Show SMILES CCCCCC1CCCc2c(O)c3ccccc3nc12
Show InChI InChI=1S/C18H23NO/c1-2-3-4-8-13-9-7-11-15-17(13)19-16-12-6-5-10-14(16)18(15)20/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,19,20)
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n/an/a 110n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial [100-517]


(Plasmodium berghei)
BDBM92603
PNG
(DHOD Inhibitor, 2 | US8703811, 3)
Show SMILES CCCCCC1CCCc2c(O)c3ccccc3nc12
Show InChI InChI=1S/C18H23NO/c1-2-3-4-8-13-9-7-11-15-17(13)19-16-12-6-5-10-14(16)18(15)20/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,19,20)
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n/an/a 110n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Assay was determined using a continuous assay.


J Biol Chem 283: 35078-85 (2008)


Article DOI: 10.1074/jbc.M804990200
BindingDB Entry DOI: 10.7270/Q2VH5MFQ
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum)
BDBM120321
PNG
(US8703811, 62)
Show SMILES CCNC(=O)c1ccc(s1)-n1c(C)nc2cc(C)ccc12
Show InChI InChI=1S/C16H17N3OS/c1-4-17-16(20)14-7-8-15(21-14)19-11(3)18-12-9-10(2)5-6-13(12)19/h5-9H,4H2,1-3H3,(H,17,20)
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n/an/a 112n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
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