Drug Information
Drug General Information | Top | |||
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Drug ID |
D04LMF
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Former ID |
DIB018145
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Drug Name |
[125I]cetrorelix
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Synonyms |
[125I]cetrorelix
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Drug Type |
Small molecular drug
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Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
Structure |
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Download2D MOL
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Formula |
C70H92IN17O14
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Canonical SMILES |
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)I)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C
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InChI |
1S/C70H92IN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1/i71-2
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InChIKey |
MVDPNTCYCFVFOX-SZENRQNHSA-N
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PubChem Compound ID | ||||
PubChem Substance ID |
Target and Pathway | Top | |||
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Target(s) | Gonadotropin-releasing hormone receptor (GNRHR) | Target Info | Antagonist | [2] |
KEGG Pathway | Neuroactive ligand-receptor interaction | |||
GnRH signaling pathway | ||||
NetPath Pathway | IL1 Signaling Pathway | |||
IL2 Signaling Pathway | ||||
Panther Pathway | Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway | |||
Reactome | Hormone ligand-binding receptors | |||
G alpha (q) signalling events | ||||
WikiPathways | Gastrin-CREB signalling pathway via PKC and MAPK | |||
Peptide GPCRs | ||||
GPCR ligand binding | ||||
GPCR downstream signaling | ||||
GPCRs, Other |
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: 1186). | |||
REF 2 | Residues within transmembrane helices 2 and 5 of the human gonadotropin-releasing hormone receptor contribute to agonist and antagonist binding. Mol Endocrinol. 2000 Jul;14(7):1099-115. |
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