Approved Ligands

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  1. Reboxetine, Inhibitor of NET
    Cas#: 71620-89-8        Compound CID:  127151
    Formula:  C19H23NO3        Molecular Weight: 313.39
    IUPAC Name: (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
    SMILES: CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3
    InChIKey: CBQGYUDMJHNJBX-RTBURBONSA-N
    InChI: InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1
    Synonyms: Reboxetine|71620-89-8|98769-81-4|Reboxetine [INN]|105017-38-7|(2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine|9...
  2. Ethinyl Estradiol, Estrogen receptor alpha agonist
    Cas#: 57-63-6        Compound CID:  5991
    Formula:  C20H24O2        Molecular Weight: 296.4
    IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
    SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
    InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
    InChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
    Synonyms: Ethinylestradiol (Standard) | Ethynyloestradiol | Estigyn | 17-Ethinylestradiol | CHEBI:4903 | Ethinyl Estradiol [USP...
  3. Citalopram, Inhibitor of NET;Inhibitor of SERT
    Cas#: 59729-33-8        Compound CID:  2771
    Formula:  C20H21FN2O        Molecular Weight: 324.4
    IUPAC Name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
    SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
    InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
    InChI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
    Synonyms: 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile | Bonitrile | C07572 | Lu 10-1...
  4. Raloxifene, Agonist of Estrogen receptor-α;Antagonist of Estrogen receptor-α;Antagonist of Estrogen receptor-β;Agonist of GPER
    Cas#: 84449-90-1        Compound CID:  5035
    Formula:  C28H27NO4S        Molecular Weight: 473.58
    IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
    SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
    InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
    InChI: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
    Synonyms: cid_11071264 | CS-0007764 | Keoxifene; LY 139481; | Lopac0_001051 | CAS-84449-90-1 | GTPL2820 | NCGC00015889-04 | NCG...
  5. Amitriptyline, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Antagonist of H 1 receptor;Channel blocker of K ir3.2;Channel blocker of K ir3.4;Antagonist of LPA 1 receptor;Antagonist of M 1 recep
    Cas#: 50-48-6        Compound CID:  2160
    Formula:  C20H23N        Molecular Weight: 277.41
    IUPAC Name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
    SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
    InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
    InChI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
    Synonyms: Redomex | Triptisol | Damilen | Lantron | Amitriptilina | amitriptyline | Amitryptiline | Triptanol | Elavil | Serote...
  6. D,L-Venlafaxine, Inhibitor of NET;Inhibitor of SERT
    Cas#: 93413-69-5        Compound CID:  5656
    Formula:  C17H27NO2        Molecular Weight: 277.4
    IUPAC Name: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
    SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
    InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N
    InChI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
    Synonyms: Wy 45030 | AB00053751_12 | Venlafaxina [INN-Spanish] | BRD-A51714012-003-01-1 | D08670 | NCGC00095109-01 | SDCCGSBI-0...
  7. Quetiapine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Agonist of 5-HT 1F receptor;Agonist of 5-HT 2A receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptor;Inhibitor of NET
    Cas#: 111974-69-7        Compound CID:  5002
    Formula:  C21H25N3O2S        Molecular Weight: 383.51
    IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
    SMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
    InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
    InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
    Synonyms: 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol | 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiper...
  8. 1,2,3,4-Tetrahydroacridin-9-amine, Inhibitor of acetylcholinesterase (Cartwright blood group);Inhibitor of butyrylcholinesterase;Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptor
    Cas#: 321-64-2        Compound CID:  1935
    Formula:  C13H14N2        Molecular Weight: 198.26
    IUPAC Name: 1,2,3,4-tetrahydroacridin-9-amine
    SMILES: C1CCC2=NC3=CC=CC=C3C(=C2C1)N
    InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
    InChI: InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
    Synonyms: Acridine, 9-amino-1,2,3,4-tetrahydro- | KBioGR_001337 | NCGC00015054-06 | SY138494 | Tetrahydroaminoacridine | Acridi...
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