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. 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...
  3. KD025 (SLx-2119), Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2
    Cas#: 911417-87-3        Compound CID:  11950170
    Formula:  C26H24N6O2        Molecular Weight: 452.51
    IUPAC Name: 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
    SMILES: CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5
    InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-N
    InChI: InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
    Synonyms: SLx 2119 | 2-(3-(4-((1H-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide | CS-0776 | D-erythro-C18-Sp...
  4. Guanfacine, Agonist of α 2A-adrenoceptor;Agonist of α 2B-adrenoceptor;Agonist of α 2C-adrenoceptor
    Cas#: 29110-47-2        Compound CID:  3519
    Formula:  C9H9Cl2N3O        Molecular Weight: 246.09
    IUPAC Name: N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide
    SMILES: C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl
    InChIKey: INJOMKTZOLKMBF-UHFFFAOYSA-N
    InChI: InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)
    Synonyms: L013430 | Lopac-G-1043 | Prestwick0_000339 | C07037 | CAS_29110-47-2 | NSC-759121 | HY-17416A | N-amidino-2-(2,6-dich...
  5. KD025 (SLx-2119), Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2
    Cas#: 911417-87-3        Compound CID:  11950170
    Formula:  C26H24N6O2        Molecular Weight: 452.51
    IUPAC Name: 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
    SMILES: CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5
    InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-N
    InChI: InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
    Synonyms: 911417-87-3|Belumosudil|SLx-2119|KD-025|KD025|2-(3-(4-((1H-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylace...
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