Reaction Details
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Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Ligand
BDBM50165368
Substrate
n/a
Meas. Tech.
ChEMBL_305449 (CHEMBL830124)
IC50
2.08±n/a nM
Citation
Singh, P; Mhaka, AM; Christensen, SB; Gray, JJ; Denmeade, SR; Isaacs, JT Applying linear interaction energy method for rational design of noncompetitive allosteric inhibitors of the sarco- and endoplasmic reticulum calcium-ATPase. J Med Chem 48:3005-14 (2005) [PubMed] Article More Info.:
Target
Name:
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Synonyms:
AT2A1_HUMAN | ATP2A1
Type:
PROTEIN
Mol. Mass.:
110227.58
Organism:
Homo sapiens (Human)
Description:
ChEMBL_305449
Residue:
1001
Sequence:
MEAAHAKTTEECLAYFGVSETTGLTPDQVKRNLEKYGLNELPAEEGKTLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILAIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVGTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWFRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQMSVCKMFIIDKVDGDICLLNEFSITGSTYAPEGEVLKNDKPVRPGQYDGLVELATICALCNDSSLDFNEAKGVYEKVGEATETALTTLVEKMNVFNTDVRSLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPLTGPVKEKIMAVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSARFLEYETDLTFVGVVGMLDPPRKEVTGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFLYAEDGPHVNYSQLTHFMQCTEDNTHFEGIDCEVFEAPEPMTMALSVLVTIEMCNALNSLSENQSLLRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLRALDLTQWLMVLKISLPVIGLDEILKFVARNYLEDPEDERRK
Inhibitor
Name:
BDBM50165368
Synonyms:
CHEMBL191633 | Dodecanedioic acid mono-((2S,3aR,4S,6S,6aR,7S,9bS)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-4-yl) ester
Type:
Small organic molecule
Emp. Form.:
C37H56O13
Mol. Mass.:
708.8327
SMILES:
CCCCCCCC(=O)O[C@H]1[C@H]2C([C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCCCCCCCCCC(O)=O)=C(C)C1=O |t:47|
Structure:
