MLCK inhibitor peptide 18   Click here for help

GtoPdb Ligand ID: 9351

Synonyms: Myosin Light Chain Kinase Inhibitor Peptide 18
Comment: This nine amino acid peptide was designed as a selective inhibitor of myosin light chain kinase (MLCK) [1]. Its HELM annotation is PEPTIDE1{R.K.K.Y.K.Y.R.R.K.[am]}$$$$. It was tested in preclinical studies.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCCN)CCCN=C(N)N)CCCN=C(N)N)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)N)CCCCN)CCCCN)Cc1ccc(cc1)O
Isomeric SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCN)CCCN=C(N)N)CCCN=C(N)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)N)CCCCN)CCCCN)Cc1ccc(cc1)O
InChI InChI=1S/C60H105N23O11/c61-27-5-1-13-41(49(66)86)76-51(88)45(17-10-32-74-59(69)70)79-53(90)46(18-11-33-75-60(71)72)81-57(94)48(35-37-21-25-39(85)26-22-37)83-55(92)44(16-4-8-30-64)80-56(93)47(34-36-19-23-38(84)24-20-36)82-54(91)43(15-3-7-29-63)78-52(89)42(14-2-6-28-62)77-50(87)40(65)12-9-31-73-58(67)68/h19-26,40-48,84-85H,1-18,27-35,61-65H2,(H2,66,86)(H,76,88)(H,77,87)(H,78,89)(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,83,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChI Key JPOKAKNGULMYHZ-UILVTTEASA-N
Classification Click here for help
Compound class Peptide or derivative
Synonyms Click here for help
Myosin Light Chain Kinase Inhibitor Peptide 18
Database Links Click here for help
BindingDB Ligand 50074638
CAS Registry No. 224579-74-2 (source: PubChem)
ChEMBL Ligand CHEMBL443574
GtoPdb PubChem SID 328083453
PubChem CID 10102940
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Search UniChem for chemicals with the same backbone JPOKAKNGULMYHZ

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