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IDR-1   Click here for help

GtoPdb Ligand ID: 14525

Synonyms: innate defense regulator peptide-1
Compound class: Peptide
Comment: IDR-1 is an innate defense regulator (IDR) peptide. It is effective against bacterial infections in vivo, acting by modulating the innate host immune response, rather than by having direct antibacterial activity [1]. IDR-1 binds to the ZZ-type zinc finger domain of sequestosome 1 (p62) [2].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
Isomeric SMILES CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
InChI InChI=1S/C65H118N18O15/c1-14-37(11)50(80-55(89)41(22-18-26-71-65(69)70)73-57(91)44(31-84)76-54(88)40(67)21-16-17-25-66)62(96)79-49(36(9)10)63(97)82-27-19-23-46(82)59(93)72-39(13)53(87)81-51(38(12)15-2)64(98)83-28-20-24-47(83)60(94)78-48(35(7)8)61(95)77-45(32-85)58(92)75-43(30-34(5)6)56(90)74-42(52(68)86)29-33(3)4/h33-51,84-85H,14-32,66-67H2,1-13H3,(H2,68,86)(H,72,93)(H,73,91)(H,74,90)(H,75,92)(H,76,88)(H,77,95)(H,78,94)(H,79,96)(H,80,89)(H,81,87)(H4,69,70,71)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
InChI Key WXRGGPLCKMBEAF-OLAWGTLASA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
References
1. Scott MG, Dullaghan E, Mookherjee N, Glavas N, Waldbrook M, Thompson A, Wang A, Lee K, Doria S, Hamill P et al.. (2007)
An anti-infective peptide that selectively modulates the innate immune response.
Nat Biotechnol, 25 (4): 465-72. [PMID:17384586]
2. Yu HB, Kielczewska A, Rozek A, Takenaka S, Li Y, Thorson L, Hancock REW, Guarna MM, North JR, Foster LJ et al.. (2009)
Sequestosome-1/p62 is the key intracellular target of innate defense regulator peptide.
J Biol Chem, 284 (52): 36007-36011. [PMID:19850933]