By Hecktheuer A.

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Maguire et al. J. Maguire et al. J. Maguire et al. J. Maguire et al. J. Maguire et al. Table 1 (continued) Receptor Ligand Type Relaxin (Class 1) RXFP1 RXFP2 RXFP2 RXFP3 RXFP4 RXFP4 [33P]H2 relaxin [125I] INSL3 (human) [33P]H2 relaxin [125I]H3 relaxin [125I]H3 relaxin [125I]INSL5 Agonist Agonist Agonist Agonist Agonist Agonist Somatostatin (Class 1) sst1 sst1 sst1 sst1 sst1 sst2 sst2 sst2 sst2 sst2 sst2 sst2 sst3 sst3 sst3 sst3 sst3 sst4 sst4 sst4 sst4 sst4 sst5 sst5 sst5 sst5 sst5 sst5 3-[125I]LTT-SRIF-28 [125I]CGP 23996 [125I]LTT-SRIF-28 [125I]Tyr10-CST [125I]Tyr11-SRIF-14 3-[125I]LTT-SRIF-28 [125I]CGP 23996 [125I]LTT-SRIF-28 [125I]MK-678 [125I]Tyr10-CST [125I]Tyr3 SMS 201-995 [125I]Tyr11-SRIF-14 3-[125I]LTT-SRIF-28 [125I]CGP 23996 [125I]LTT-SRIF-28 [125I]Tyr10-CST [125I]-Tyr7-Sst3-ODN-8 3-[125I]LTT-SRIF-28 [125I]CGP 23996 [125I]LTT-SRIF-28 [125I]Tyr10-CST [125I]Tyr11-SRIF-14 3-[125I]LTT-SRIF-28 [125I]CGP 23996 [125I]LTT-SRIF-28 [125I]Tyr10-CST [125I]Tyr3 SMS 201-995 [125I]Tyr11-SRIF-14 Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Agonist Tachykinin (Class 1) NK1 NK2 NK3 [125I]substance P [125I]neurokinin A [125I]His-MePhe7-Neurokinin B (continued) 3 Radioligand Binding Assays and Their Analysis 43 Table 1 (continued) Receptor Ligand Thyrotropin-releasing hormone (Class 1) TRH1 – Type [3H]Me-thyrotropin-releasing hormone Partial agonist Trace amine (Class 1) TA1 TA1 [3H]-tyramine [125I]-tyramine Agonist Agonist Urotensin (Class 1) UT UT [125I-Tyr9]U-II (human) [125I]U-II (human) Agonist Agonist VIP and PACAP (Class 2) PAC1 PAC1 PAC1 VPAC1 VPAC2 [125I]PACAP [125I]maxadilan [125I]-[Ac-His1]PACAP-27 [125I]VIP [125I]BAY 55-9837 Agonist Agonist Agonist Agonist Agonist Vasopressin and oxytocin (Class 1) V1A d(CH2)5[Tyr(Me)2, Thr4, Phe(125I,4N3)-NH29]OVT 125 V1A [ I]3-N3-Phpa-LVA V1A [125I]OH-LVA V1A [3H]AVP V1A [3H]OT V1B [3H]AVP V1B [3H]d[Cha4]AVP V1B [3H]OT V2 [125I]d(CH2)5[D-Ile2, Ile4, Tyr-NH 29]AVP V2 [3H]AVP V2 [3H]dDAVP V2 [3H]OT V2 [3H]SR 121463A OT d(CH2)5[Tyr(Me)2, Thr4, Tyr(125I)-NH29]OVT OT [3H]AVP OT [3H]OT Antagonist Antagonist Antagonist Agonist Agonist Agonist Agonist Agonist Antagonist Agonist Agonist Agonist Antagonist Antagonist Agonist Agonist Radioligands have been classified by receptor family and subtype and whether they are agonists or antagonists.

11. The Pinpoint search algorithm (Dotmatics Limited, Bishops Stortford, UK) uses linear bit-strings encoded as internal fingerprints to recover compounds similar to query molecules. P. Mpamhanga et al. 12. Various representations of the ligand 2D molecular structure, generated using Open Babel (30), are made available for users to download. These include the following: (a) Simplified Molecular Input Line Entry Specification (SMILES), which allows for unambiguous specification of chemical structures using short ASCII strings.

2. Systematic names including the International Union of Pure and Applied Chemistry (IUPAC) name. 3. Database links including to DrugBank (19), PubChem (20), and ChEMBL (21). 4. Tables of bioactivity data at receptors and ion channels in IUPHAR-DB (see Note 1). 5. Structural information and identifiers including InChIs, InChI keys, and SMILES. 6. Calculated (using the Chemistry Development Kit (CDK) (22)) physicochemical properties, including the Lipinski “drug-likeness” measures (23): polar surface area, predicted LogP, molecular weight, and number of hydrogen bond donors and acceptors; the number of rotatable bonds is also given (this confers an indication of molecular flexibility and complexity).

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Mesembs by Hecktheuer A.


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