Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'vlamis-gardikas' and Initial = 'a'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM50385299 (CHEMBL2035464 | US8592468, EbSe16) Show SMILES O=c1n(CCCCCCn2[se]c3ccccc3c2=O)[se]c2ccccc12 Show InChI InChI=1S/C20H20N2O2Se2/c23-19-15-9-3-5-11-17(15)25-21(19)13-7-1-2-8-14-22-20(24)16-10-4-6-12-18(16)26-22/h3-6,9-12H,1-2,7-8,13-14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	10	n/a	2.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM50385302 (CHEMBL2035461 | US8592468, EbSe15) Show SMILES O=c1n(CCCn2[se]c3ccccc3c2=O)[se]c2ccccc12 Show InChI InChI=1S/C17H14N2O2Se2/c20-16-12-6-1-3-8-14(12)22-18(16)10-5-11-19-17(21)13-7-2-4-9-15(13)23-19/h1-4,6-9H,5,10-11H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	40	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM50385303 (CHEMBL2035460 | US8592468, EbSe14) Show SMILES O=c1n(CCn2[se]c3ccccc3c2=O)[se]c2ccccc12 Show InChI InChI=1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	50	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106948 (US8592468, EbSe12) Show SMILES [O-][N+](=O)c1cccnc1-n1[se]c2ccccc2c1=O Show InChI InChI=1S/C12H7N3O3Se/c16-12-8-4-1-2-6-10(8)19-14(12)11-9(15(17)18)5-3-7-13-11/h1-7H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	250	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106941 (US8592468, EbSe8) Show SMILES Cc1cc(Cl)ccc1-n1[se]c2ccccc2c1=O Show InChI InChI=1S/C14H10ClNOSe/c1-9-8-10(15)6-7-12(9)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	250	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM34233 (2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...) Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1 Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	US Patent	300	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106940 (US8592468, EbSe7) Show SMILES Clc1ccc(cc1)-n1[se]c2ccccc2c1=O Show InChI InChI=1S/C13H8ClNOSe/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	550	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106944 (US8592468, EbSe2) Show SMILES O=c1[nH][se]c2ccccc12 Show InChI InChI=1S/C7H5NOSe/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.00E+3	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106942 (US8592468, EbSe9) Show SMILES O=COc1ccccc1-n1[se]c2ccccc2c1=O Show InChI InChI=1S/C14H9NO3Se/c16-9-18-12-7-3-2-6-11(12)15-14(17)10-5-1-4-8-13(10)19-15/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20E+3	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106949 (US8592468, EbSe13) Show SMILES O=c1n([se]c2ccccc12)-c1ccncc1 Show InChI InChI=1S/C12H8N2OSe/c15-12-10-3-1-2-4-11(10)16-14(12)9-5-7-13-8-6-9/h1-8H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.50E+3	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
MHC class II antigen (Homo sapiens (Human))	BDBM50464582 (CHEMBL4284706) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C82H135N23O22/c1-12-45(10)65(76(121)99-64(44(8)9)75(120)101-66(46(11)106)80(125)104-33-19-23-55(104)70(115)92-49(81(126)127)21-16-30-89-82(86)87)100-69(114)51(37-58(84)107)93-68(113)50(35-41(2)3)94-71(116)54-22-18-32-103(54)79(124)57-25-20-34-105(57)77(122)52(36-47-39-88-40-90-47)96-73(118)62(42(4)5)98-74(119)63(43(6)7)97-72(117)56-24-17-31-102(56)78(123)53(38-59(85)108)95-67(112)48(27-28-61(110)111)91-60(109)26-14-13-15-29-83/h39-46,48-57,62-66,106H,12-38,83H2,1-11H3,(H2,84,107)(H2,85,108)(H,88,90)(H,91,109)(H,92,115)(H,93,113)(H,94,116)(H,95,112)(H,96,118)(H,97,117)(H,98,119)(H,99,121)(H,100,114)(H,101,120)(H,110,111)(H,126,127)(H4,86,87,89)/t45-,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,62-,63-,64-,65-,66-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Patras Curated by ChEMBL					Assay Description Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*1501 mutant allele after 2 hrs by TMB + substrate-chromogen based as...				Eur J Med Chem 143: 621-631 (2018) Article DOI: 10.1016/j.ejmech.2017.11.063 BindingDB Entry DOI: 10.7270/Q2NP273D
					More data for this Ligand-Target Pair
MHC class II antigen (Homo sapiens (Human))	BDBM50464580 (CHEMBL4277461) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C76H124N22O21/c1-12-40(10)59(70(113)92-58(39(8)9)69(112)94-60(41(11)99)74(117)97-28-16-20-50(97)64(107)85-44(75(118)119)18-13-25-83-76(80)81)93-63(106)46(32-53(78)100)86-62(105)45(30-36(2)3)87-65(108)49-19-15-27-96(49)73(116)52-22-17-29-98(52)71(114)47(31-42-34-82-35-84-42)89-67(110)56(37(4)5)91-68(111)57(38(6)7)90-66(109)51-21-14-26-95(51)72(115)48(33-54(79)101)88-61(104)43(77)23-24-55(102)103/h34-41,43-52,56-60,99H,12-33,77H2,1-11H3,(H2,78,100)(H2,79,101)(H,82,84)(H,85,107)(H,86,105)(H,87,108)(H,88,104)(H,89,110)(H,90,109)(H,91,111)(H,92,113)(H,93,106)(H,94,112)(H,102,103)(H,118,119)(H4,80,81,83)/t40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-,60-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Patras Curated by ChEMBL					Assay Description Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*1501 mutant allele after 2 hrs by TMB + substrate-chromogen based as...				Eur J Med Chem 143: 621-631 (2018) Article DOI: 10.1016/j.ejmech.2017.11.063 BindingDB Entry DOI: 10.7270/Q2NP273D
					More data for this Ligand-Target Pair
MHC class II antigen (Homo sapiens (Human))	BDBM50464581 (CHEMBL4292594) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCCCCNC(=O)CCSSCC(=O)NCCCCNc1ccc(O)c2C(=O)c3ccccc3C(=O)c12)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C105H157N25O27S2/c1-12-58(10)86(99(151)124-85(57(8)9)98(150)126-87(59(11)131)103(155)129-44-23-29-71(129)93(145)117-65(104(156)157)27-20-41-114-105(108)109)125-92(144)67(49-75(106)133)118-91(143)66(47-54(2)3)119-94(146)70-28-22-43-128(70)102(154)73-31-24-45-130(73)100(152)68(48-60-51-110-53-115-60)121-96(148)83(55(4)5)123-97(149)84(56(6)7)122-95(147)72-30-21-42-127(72)101(153)69(50-76(107)134)120-90(142)64(34-36-80(138)139)116-78(136)32-14-13-17-39-112-77(135)37-46-158-159-52-79(137)113-40-19-18-38-111-63-33-35-74(132)82-81(63)88(140)61-25-15-16-26-62(61)89(82)141/h15-16,25-26,33,35,51,53-59,64-73,83-87,111,131-132H,12-14,17-24,27-32,34,36-50,52H2,1-11H3,(H2,106,133)(H2,107,134)(H,110,115)(H,112,135)(H,113,137)(H,116,136)(H,117,145)(H,118,143)(H,119,146)(H,120,142)(H,121,148)(H,122,147)(H,123,149)(H,124,151)(H,125,144)(H,126,150)(H,138,139)(H,156,157)(H4,108,109,114)/t58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,83-,84-,85-,86-,87-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
University of Patras Curated by ChEMBL					Assay Description Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*1501 mutant allele after 2 hrs by TMB + substrate-chromogen based as...				Eur J Med Chem 143: 621-631 (2018) Article DOI: 10.1016/j.ejmech.2017.11.063 BindingDB Entry DOI: 10.7270/Q2NP273D
					More data for this Ligand-Target Pair
MHC class II antigen (Homo sapiens (Human))	BDBM50464580 (CHEMBL4277461) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C76H124N22O21/c1-12-40(10)59(70(113)92-58(39(8)9)69(112)94-60(41(11)99)74(117)97-28-16-20-50(97)64(107)85-44(75(118)119)18-13-25-83-76(80)81)93-63(106)46(32-53(78)100)86-62(105)45(30-36(2)3)87-65(108)49-19-15-27-96(49)73(116)52-22-17-29-98(52)71(114)47(31-42-34-82-35-84-42)89-67(110)56(37(4)5)91-68(111)57(38(6)7)90-66(109)51-21-14-26-95(51)72(115)48(33-54(79)101)88-61(104)43(77)23-24-55(102)103/h34-41,43-52,56-60,99H,12-33,77H2,1-11H3,(H2,78,100)(H2,79,101)(H,82,84)(H,85,107)(H,86,105)(H,87,108)(H,88,104)(H,89,110)(H,90,109)(H,91,111)(H,92,113)(H,93,106)(H,94,112)(H,102,103)(H,118,119)(H4,80,81,83)/t40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-,60-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
University of Patras Curated by ChEMBL					Assay Description Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*0101 mutant allele after 2 hrs by TMB + substrate-chromogen based as...				Eur J Med Chem 143: 621-631 (2018) Article DOI: 10.1016/j.ejmech.2017.11.063 BindingDB Entry DOI: 10.7270/Q2NP273D
					More data for this Ligand-Target Pair
MHC class II antigen (Homo sapiens (Human))	BDBM50464582 (CHEMBL4284706) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C82H135N23O22/c1-12-45(10)65(76(121)99-64(44(8)9)75(120)101-66(46(11)106)80(125)104-33-19-23-55(104)70(115)92-49(81(126)127)21-16-30-89-82(86)87)100-69(114)51(37-58(84)107)93-68(113)50(35-41(2)3)94-71(116)54-22-18-32-103(54)79(124)57-25-20-34-105(57)77(122)52(36-47-39-88-40-90-47)96-73(118)62(42(4)5)98-74(119)63(43(6)7)97-72(117)56-24-17-31-102(56)78(123)53(38-59(85)108)95-67(112)48(27-28-61(110)111)91-60(109)26-14-13-15-29-83/h39-46,48-57,62-66,106H,12-38,83H2,1-11H3,(H2,84,107)(H2,85,108)(H,88,90)(H,91,109)(H,92,115)(H,93,113)(H,94,116)(H,95,112)(H,96,118)(H,97,117)(H,98,119)(H,99,121)(H,100,114)(H,101,120)(H,110,111)(H,126,127)(H4,86,87,89)/t45-,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,62-,63-,64-,65-,66-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	355	n/a	n/a	n/a	n/a	n/a	n/a
University of Patras Curated by ChEMBL					Assay Description Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*0101 mutant allele after 2 hrs by TMB + substrate-chromogen based as...				Eur J Med Chem 143: 621-631 (2018) Article DOI: 10.1016/j.ejmech.2017.11.063 BindingDB Entry DOI: 10.7270/Q2NP273D
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106943 (US8592468, EbSe10 | acs.jmedchem.1c00409_ST.159) Show SMILES OC(=O)c1ccc(cc1)-n1[se]c2ccccc2c1=O Show InChI InChI=1S/C14H9NO3Se/c16-13-11-3-1-2-4-12(11)19-15(13)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
MHC class II antigen (Homo sapiens (Human))	BDBM50464581 (CHEMBL4292594) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCCCCNC(=O)CCSSCC(=O)NCCCCNc1ccc(O)c2C(=O)c3ccccc3C(=O)c12)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C105H157N25O27S2/c1-12-58(10)86(99(151)124-85(57(8)9)98(150)126-87(59(11)131)103(155)129-44-23-29-71(129)93(145)117-65(104(156)157)27-20-41-114-105(108)109)125-92(144)67(49-75(106)133)118-91(143)66(47-54(2)3)119-94(146)70-28-22-43-128(70)102(154)73-31-24-45-130(73)100(152)68(48-60-51-110-53-115-60)121-96(148)83(55(4)5)123-97(149)84(56(6)7)122-95(147)72-30-21-42-127(72)101(153)69(50-76(107)134)120-90(142)64(34-36-80(138)139)116-78(136)32-14-13-17-39-112-77(135)37-46-158-159-52-79(137)113-40-19-18-38-111-63-33-35-74(132)82-81(63)88(140)61-25-15-16-26-62(61)89(82)141/h15-16,25-26,33,35,51,53-59,64-73,83-87,111,131-132H,12-14,17-24,27-32,34,36-50,52H2,1-11H3,(H2,106,133)(H2,107,134)(H,110,115)(H,112,135)(H,113,137)(H,116,136)(H,117,145)(H,118,143)(H,119,146)(H,120,142)(H,121,148)(H,122,147)(H,123,149)(H,124,151)(H,125,144)(H,126,150)(H,138,139)(H,156,157)(H4,108,109,114)/t58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,83-,84-,85-,86-,87-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Patras Curated by ChEMBL					Assay Description Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*0101 mutant allele after 2 hrs by TMB + substrate-chromogen based as...				Eur J Med Chem 143: 621-631 (2018) Article DOI: 10.1016/j.ejmech.2017.11.063 BindingDB Entry DOI: 10.7270/Q2NP273D
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106946 (US8592468, EbSe4) Show SMILES CC(C)(C)n1[se]c2ccccc2c1=O Show InChI InChI=1S/C11H13NOSe/c1-11(2,3)12-10(13)8-6-4-5-7-9(8)14-12/h4-7H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106945 (US8592468, EbSe3) Show SMILES Cn1[se]c2ccccc2c1=O Show InChI InChI=1S/C8H7NOSe/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair
Thioredoxin reductase (Escherichia coli (strain K12))	BDBM106947 (US8592468, EbSe11) Show SMILES Clc1ccc(nc1)-n1[se]c2ccccc2c1=O Show InChI InChI=1S/C12H7ClN2OSe/c13-8-5-6-11(14-7-8)15-12(16)9-3-1-2-4-10(9)17-15/h1-7H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Thioredoxin Systems AB US Patent					Assay Description All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...				US Patent US8592468 (2013) BindingDB Entry DOI: 10.7270/Q29P3081
					More data for this Ligand-Target Pair