Approved Ligands

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  1. Phentolamine, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor;Antagonist of α 2A-adrenoceptor;Antagonist of α 2B-adrenoceptor;Antagonist of α 2C-adrenoceptor
    Cas#: 50-60-2        Compound CID:  5775
    Formula:  C17H19N3O        Molecular Weight: 281.357
    IUPAC Name: 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
    SMILES: CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O
    InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
    InChI: InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
    Synonyms: 3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol | 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylan...
  2. Naltrexone, Opioid receptors; mu/kappa/delta antagonist
    Cas#: 16590-41-3        Compound CID:  5360515
    Formula:  C20H23NO4        Molecular Weight: 341.4
    IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
    SMILES: C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O
    InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
    InChI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
    Synonyms: BDBM60212 | DTXCID2026313 | HY-76711 | NCGC00024427-03 | AR-270/43507956 | Naltrexonum | Prestwick1_000116 | beta-naf...
  3. Ibudilast, Phosphodiesterase 5A inhibitor
    Cas#: 50847-11-5        Compound CID:  3671
    Formula:  C14H18N2O        Molecular Weight: 230.31
    IUPAC Name: 2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
    SMILES: CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C
    InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
    InChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
    Synonyms: FT-0654591 | I 0157 | IBUDILAST [INN] | Ibudilastum | L003042 | SB19092 | UNII-M0TTH61XC5 | DTXSID7049007 | ibudilast...
  4. Chlorpromazine, D2-like dopamine receptor antagonist
    Cas#: 50-53-3        Compound CID:  2726
    Formula:  C17H19ClN2S        Molecular Weight: 318.9
    IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine
    SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
    InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
    InChI: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
    Synonyms: Ampliactil | chlorpromazine | Clorpromazina | Chlordelazin | HL 5746 | NSC-226514 | Cromedazine | Fraction AB | 2-chl...
  5. Labetalol, Antagonist of α 1D-adrenoceptor;Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor
    Cas#: 36894-69-6        Compound CID:  3869
    Formula:  C19H24N2O3        Molecular Weight: 328.41
    IUPAC Name: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
    SMILES: CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O
    InChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-N
    InChI: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
    Synonyms: LABETALOL [VANDF] | NINDS_000474 | BRD-A07440155-003-05-6 | DS-4652 | KBio3_002642 | Labetolol | NCGC00015595-12 | NC...
  6. Paroxetine, Serotonin transporter inhibitor
    Cas#: 61869-08-7        Compound CID:  43815
    Formula:  C19H20FNO3        Molecular Weight: 329.37
    IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
    SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
    InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
    InChI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
    Synonyms: (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine | AB00514724 | BRL-29060 | DB00715 | (-)-tra...
  7. Fluphenazine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Antagonist of D 1 receptor;Antagonist of D 2 receptor;Antagonist of D 5 receptor;Antagonist of H 1 receptor
    Cas#: 69-23-8        Compound CID:  3372
    Formula:  C22H26F3N3OS        Molecular Weight: 437.53
    IUPAC Name: 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
    SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
    InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
    InChI: InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
    Synonyms: Siqualine | 1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]- | BDBM78433 | KBio2_007522 | SP...
  8. Azelastine, Antagonist of H 1 receptor
    Cas#: 58581-89-8        Compound CID:  2267
    Formula:  C22H24ClN3O        Molecular Weight: 381.91
    IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
    SMILES: CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
    InChIKey: MBUVEWMHONZEQD-UHFFFAOYSA-N
    InChI: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
    Synonyms: AZELASTINE [VANDF] | BDBM50341448 | (+/-)-1-(2H)-phthalazinone, 4- | DTXSID6022638 | rac-Azelastine | s12214 | AZELAS...
  9. BMS-927711, Calcitonin gene-related peptide type 1 receptor antagonist
    Cas#: 1289023-67-1        Compound CID:  51049968
    Formula:  C28H28F2N6O3        Molecular Weight: 534.56
    IUPAC Name: [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
    SMILES: C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6
    InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-N
    InChI: InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
    Synonyms: F0722-0740 | SCHEMBL80799 | W-107611 | C28H28F2N6O3 | SCHEMBL1670580 | DTXSID70156003 | EX-A1922 | EN300-18167173 | B...
  10. FASUDIL, Rho-associated protein kinase inhibitor
    Cas#: 103745-39-7        Compound CID:  3547
    Formula:  C14H17N3O2S        Molecular Weight: 291.37
    IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
    SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
    InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
    InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
    Synonyms: KBio3_000841 | 5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline | 5-((HEXAHYDRO-1H-1,4-DIAZEPIN-1-YL)SULFONYL...
  11. Fluoxetine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Channel blocker of CaCC;Gating inhibitor of K ir3.2;Gating inhibitor of K v3.1;Inhibitor of Plasma membrane monoamine transporter;In
    Cas#: 54910-89-3       
    Formula:  C17H18F3NO        Molecular Weight: 309.33
    IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
    SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
    InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
    InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
    Synonyms: (±)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine | N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propy...
  12. Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;I
    Cas#: 557795-19-4        Compound CID:  5329102
    Formula:  C22H27FN4O2        Molecular Weight: 398.47
    IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
    SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
    InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
    InChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
    Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
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