Drug Information
Drug General Information | Top | |||
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Drug ID |
D0TL6C
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Former ID |
DIB021013
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Drug Name |
T22
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Synonyms |
[Tyr5,12,Lys7]-polyphemusin II
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Drug Type |
Small molecular drug
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Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
Structure |
Download2D MOL
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Formula |
C109H164N38O22S4
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Canonical SMILES |
C1C2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSS1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CCCCN)CC8=CC=C(C=C8)O
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InChI |
1S/C109H164N38O22S4/c110-40-6-3-17-72-90(155)131-54-87(152)132-78(48-59-24-32-64(148)33-25-59)96(161)146-85-57-172-171-56-84(102(167)140-79(97(162)135-72)49-60-26-34-65(149)35-27-60)145-95(160)74(19-5-8-42-112)137-92(157)77(23-13-47-129-109(123)124)139-99(164)81(51-62-30-38-67(151)39-31-62)142-104(169)86(147-100(165)82(52-63-53-130-70-16-2-1-14-68(63)70)143-93(158)75(21-11-45-127-107(119)120)134-89(154)69(113)15-9-43-125-105(115)116)58-173-170-55-83(101(166)133-71(88(114)153)20-10-44-126-106(117)118)144-94(159)73(18-4-7-41-111)136-91(156)76(22-12-46-128-108(121)122)138-98(163)80(141-103(85)168)50-61-28-36-66(150)37-29-61/h1-2,14,16,24-39,53,69,71-86,130,148-151H,3-13,15,17-23,40-52,54-58,110-113H2,(H2,114,153)(H,131,155)(H,132,152)(H,133,166)(H,134,154)(H,135,162)(H,136,156)(H,137,157)(H,138,163)(H,139,164)(H,140,167)(H,141,168)(H,142,169)(H,143,158)(H,144,159)(H,145,160)(H,146,161)(H,147,165)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1
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InChIKey |
MJULKHZUJYASFR-FQPMSUGVSA-N
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PubChem Compound ID | ||||
PubChem Substance ID |
Target and Pathway | Top | |||
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Target(s) | C-X-C chemokine receptor type 4 (CXCR4) | Target Info | Antagonist | [2] |
KEGG Pathway | Cytokine-cytokine receptor interaction | |||
Chemokine signaling pathway | ||||
Endocytosis | ||||
Axon guidance | ||||
Leukocyte transendothelial migration | ||||
Intestinal immune network for IgA production | ||||
Pathways in cancer | ||||
NetPath Pathway | IL2 Signaling Pathway | |||
IL4 Signaling Pathway | ||||
Leptin Signaling Pathway | ||||
Panther Pathway | Axon guidance mediated by Slit/Robo | |||
Inflammation mediated by chemokine and cytokine signaling pathway | ||||
Pathway Interaction Database | S1P3 pathway | |||
CXCR4-mediated signaling events | ||||
Syndecan-4-mediated signaling events | ||||
HIF-1-alpha transcription factor network | ||||
Ephrin B reverse signaling | ||||
Reactome | Binding and entry of HIV virion | |||
Chemokine receptors bind chemokines | ||||
G alpha (i) signalling events | ||||
WikiPathways | GPCRs, Class A Rhodopsin-like | |||
Hematopoietic Stem Cell Differentiation | ||||
HIV Life Cycle | ||||
Cardiac Progenitor Differentiation | ||||
Peptide GPCRs | ||||
GPCR ligand binding | ||||
GPCR downstream signaling |
References | Top | |||
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REF 1 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 854). | |||
REF 2 | A low-molecular-weight inhibitor against the chemokine receptor CXCR4: a strong anti-HIV peptide T140. Biochem Biophys Res Commun. 1998 Dec 30;253(3):877-82. |
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