Reaction Details |
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Target | Potassium voltage-gated channel subfamily E/KQT member 1 |
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Ligand | BDBM50334986 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1478590 (CHEMBL3430491) |
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IC50 | 63096±n/a nM |
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Citation | Mirams, GR; Davies, MR; Brough, SJ; Bridgland-Taylor, MH; Cui, Y; Gavaghan, DJ; Abi-Gerges, N Prediction of Thorough QT study results using action potential simulations based on ion channel screens. J Pharmacol Toxicol Methods70:246-54 (2014) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Potassium voltage-gated channel subfamily E/KQT member 1 |
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Name: | Potassium voltage-gated channel subfamily E/KQT member 1 |
Synonyms: | Voltage-gated potassium channel beta subunit Mink/subunit Kv7.1 | Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) |
Type: | n/a |
Mol. Mass.: | n/a |
Description: | ASSAY_ID of EBI is 158552 |
Components: | This complex has 2 components. |
Component 1 |
Name: | Potassium voltage-gated channel subfamily E member 1 |
Synonyms: | Delayed rectifier potassium channel subunit IsK | IKs producing slow voltage-gated potassium channel subunit beta Mink | KCNE1 | KCNE1_HUMAN | KCNQ1(Kv7.1)/KCNE1(MinK) | Minimal potassium channel | Voltage-gated potassium channel beta subunit Mink | Voltage-gated potassium channel, IKs |
Type: | PROTEIN |
Mol. Mass.: | 14676.11 |
Organism: | Homo sapiens (Human) |
Description: | ChEMBL_1456351 |
Residue: | 129 |
Sequence: | MILSNTTAVTPFLTKLWQETVQQGGNMSGLARRSPRSSDGKLEALYVLMVLGFFGFFTLG
IMLSYIRSKKLEHSNDPFNVYIESDAWQEKDKAYVQARVLESYRSCYVVENHLAIEQPNT
HLPETKPSP
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Component 2 |
Name: | Potassium voltage-gated channel subfamily KQT member 1 |
Synonyms: | KCNA8 | KCNA9 | KCNQ (Kv7) potassium channel | KCNQ1 | KCNQ1_HUMAN | KVLQT1 | Voltage-gated potassium channel subunit Kv7.1 | Voltage-gated potassium channel subunit Kv7.1/Misshapen-like kinase 1 |
Type: | PROTEIN |
Mol. Mass.: | 74739.00 |
Organism: | Homo sapiens (Human) |
Description: | ChEMBL_1454245 |
Residue: | 676 |
Sequence: | MAAASSPPRAERKRWGWGRLPGARRGSAGLAKKCPFSLELAEGGPAGGALYAPIAPGAPG
PAPPASPAAPAAPPVASDLGPRPPVSLDPRVSIYSTRRPVLARTHVQGRVYNFLERPTGW
KCFVYHFAVFLIVLVCLIFSVLSTIEQYAALATGTLFWMEIVLVVFFGTEYVVRLWSAGC
RSKYVGLWGRLRFARKPISIIDLIVVVASMVVLCVGSKGQVFATSAIRGIRFLQILRMLH
VDRQGGTWRLLGSVVFIHRQELITTLYIGFLGLIFSSYFVYLAEKDAVNESGRVEFGSYA
DALWWGVVTVTTIGYGDKVPQTWVGKTIASCFSVFAISFFALPAGILGSGFALKVQQKQR
QKHFNRQIPAAASLIQTAWRCYAAENPDSSTWKIYIRKAPRSHTLLSPSPKPKKSVVVKK
KKFKLDKDNGVTPGEKMLTVPHITCDPPEERRLDHFSVDGYDSSVRKSPTLLEVSMPHFM
RTNSFAEDLDLEGETLLTPITHISQLREHHRATIKVIRRMQYFVAKKKFQQARKPYDVRD
VIEQYSQGHLNLMVRIKELQRRLDQSIGKPSLFISVSEKSKDRGSNTIGARLNRVEDKVT
QLDQRLALITDMLHQLLSLHGGSTPGSGGPPREGGAHITQPCGSGGSVDPELFLPSNTLP
TYEQLTVPRRGPDEGS
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BDBM50334986 |
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n/a |
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Name | BDBM50334986 |
Synonyms: | 4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1S,5S)-3-(3-isopropyl-5-methyl-[1,2,4]triazol-4-yl)-8-aza-bicyclo[3.2.1]oct-8-yl]-1-phenyl-propyl}-amide | 4,4-difluoro-N-((1S)-3-(3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide | 4,4-difluoro-N-((S)-3-((1S,3S,5R)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide | 4,4-difluoro-N-((S)-3-(3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-aza-bicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexanecarboxamide | CHEMBL1201187 | MARAVIROC | Selzentry | UK-427857 |
Type | Small organic molecule |
Emp. Form. | C29H41F2N5O |
Mol. Mass. | 513.6655 |
SMILES | CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:9.15.10:13.12| |
Structure |
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