Approved Ligands

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  1. Furosemide, Sodium-(potassium)-chloride cotransporter 2 inhibitor
    Cas#: 54-31-9        Compound CID:  3440
    Formula:  C12H11ClN2O5S        Molecular Weight: 330.74
    IUPAC Name: 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
    SMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
    InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
    InChI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
    Synonyms: Diuzol | Furomen | Lasix | Radisemide | Salix | Urosemide | Furosan | Furose | Aldalix | Endural | Diural | Diurin | ...
  2. Dicoumarol, Inhibitor of vitamin K epoxide reductase complex subunit 1
    Cas#: 66-76-2        Compound CID:  54676038
    Formula:  C19H12O6        Molecular Weight: 336.3
    IUPAC Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
    SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
    InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
    InChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
    Synonyms: 2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy- | Di-4-hydroxy-3,3'-methylenedicoumarin | Temparin | 3,3'-Methyle...
  3. Bumetanide, Sodium-(potassium)-chloride cotransporter 2 inhibitor
    Cas#: 28395-03-1        Compound CID:  2471
    Formula:  C17H20N2O5S        Molecular Weight: 364.42
    IUPAC Name: 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
    SMILES: CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
    InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-N
    InChI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
    Synonyms: BUMETANIDE [EP IMPURITY] | KBio1_000034 | BUMETANIDE [EP MONOGRAPH] | BENZOIC ACID, 3-(BUTYLAMINO)-4-PHENOXY-5-SULFAM...
  4. Montelukast, Antagonist of CysLT 1 receptor;Antagonist of GPR17
    Cas#: 158966-92-8        Compound CID:  5281040
    Formula:  C35H36ClNO3S        Molecular Weight: 586.18
    IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
    SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
    InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
    InChI: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
    Synonyms: Montelukast- Bio-X | BDBM50052024 | BIDD:GT0394 | (R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-...
  5. Montelukast, Antagonist of CysLT 1 receptor;Antagonist of GPR17
    Cas#: 158966-92-8        Compound CID:  5281040
    Formula:  C35H36ClNO3S        Molecular Weight: 586.18
    IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
    SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
    InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
    InChI: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
    Synonyms: montelukast|158966-92-8|Singulair|Brondilat|Aerokast|142522-28-9|UNII-MHM278SD3E|MHM278SD3E|Montelukast (INN)|(R-(E))...
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