BDBM50474577 CHEMBL411553

SMILES: [H][C@]12[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]3([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]4([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]5([H])[#8]-[#6](-[#6][Se;v2]c6ccccc6)[C@@]([H])([#8][C@@]6([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]7([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]8([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8]1)[#6](-[#8])-[#6]8-[#8])[#6](-[#8])-[#6]7-[#8])[#6](-[#8])-[#6]6-[#8])[#6](-[#8])-[#6]5-[#8])[#6](-[#8])-[#6]4-[#8])[#6](-[#8])-[#6]3-[#8])[#6](-[#8])-[#6]2-[#8]

InChI Key: InChIKey=ATGJWZSHYPLOKQ-OIZMTTPZSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50474577   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thioredoxin reductase 3 (Homo sapiens (Human))	BDBM50474577 (CHEMBL411553) Show SMILES [H][C@]12[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]3([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]4([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]5([H])[#8]-[#6](-[#6][Se;v2]c6ccccc6)[C@@]([H])([#8][C@@]6([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]7([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]8([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8]1)[#6](-[#8])-[#6]8-[#8])[#6](-[#8])-[#6]7-[#8])[#6](-[#8])-[#6]6-[#8])[#6](-[#8])-[#6]5-[#8])[#6](-[#8])-[#6]4-[#8])[#6](-[#8])-[#6]3-[#8])[#6](-[#8])-[#6]2-[#8] Show InChI InChI=1S/C48H74O34Se/c49-6-14-35-22(56)29(63)43(70-14)78-37-16(8-51)72-45(31(65)24(37)58)80-39-18(10-53)74-47(33(67)26(39)60)82-41-20(12-83-13-4-2-1-3-5-13)75-48(34(68)27(41)61)81-40-19(11-54)73-46(32(66)25(40)59)79-38-17(9-52)71-44(30(64)23(38)57)77-36-15(7-50)69-42(76-35)28(62)21(36)55/h1-5,14-68H,6-12H2/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of thioredoxin reductase				J Med Chem 47: 233-9 (2004) Article DOI: 10.1021/jm030916r BindingDB Entry DOI: 10.7270/Q2542RBW
					More data for this Ligand-Target Pair
Thioredoxin reductase 3 (Homo sapiens (Human))	BDBM50474577 (CHEMBL411553) Show SMILES [H][C@]12[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]3([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]4([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]5([H])[#8]-[#6](-[#6][Se;v2]c6ccccc6)[C@@]([H])([#8][C@@]6([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]7([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8][C@@]8([H])[#8]-[#6](-[#6]-[#8])[C@@]([H])([#8]1)[#6](-[#8])-[#6]8-[#8])[#6](-[#8])-[#6]7-[#8])[#6](-[#8])-[#6]6-[#8])[#6](-[#8])-[#6]5-[#8])[#6](-[#8])-[#6]4-[#8])[#6](-[#8])-[#6]3-[#8])[#6](-[#8])-[#6]2-[#8] Show InChI InChI=1S/C48H74O34Se/c49-6-14-35-22(56)29(63)43(70-14)78-37-16(8-51)72-45(31(65)24(37)58)80-39-18(10-53)74-47(33(67)26(39)60)82-41-20(12-83-13-4-2-1-3-5-13)75-48(34(68)27(41)61)81-40-19(11-54)73-46(32(66)25(40)59)79-38-17(9-52)71-44(30(64)23(38)57)77-36-15(7-50)69-42(76-35)28(62)21(36)55/h1-5,14-68H,6-12H2/t14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of thioredoxin reductase in the presence of thioredoxinand insulin				J Med Chem 47: 233-9 (2004) Article DOI: 10.1021/jm030916r BindingDB Entry DOI: 10.7270/Q2542RBW
					More data for this Ligand-Target Pair