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. Nilotinib (AMN-107), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2
    Cas#: 641571-10-0        Compound CID:  644241
    Formula:  C28H22F3N7O        Molecular Weight: 529.53
    IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
    SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
    InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N
    InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
    Synonyms: Nilotinib [USAN:INN:BAN] | 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-N-(5-(4-methyl-1H-imidazol-1-yl)-3-(trif...
  3. Imatinib (STI571), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2
    Cas#: 152459-95-5        Compound CID:  5291
    Formula:  C29H31N7O        Molecular Weight: 493.6
    IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
    SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
    InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
    InChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
    Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | CGP-57148 | ...
  4. LDK378, NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)
    Cas#: 1032900-25-6        Compound CID:  57379345
    Formula:  C28H36ClN5O3S        Molecular Weight: 558.14
    IUPAC Name: 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
    SMILES: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
    InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
    InChI: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
    Synonyms: K418KG2GET | 5-chloro-2-N-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-4-N-[2-(propane-2-sulfonyl)phenyl]py...
  5. Zoledronic Acid, Farnesyl diphosphate synthase inhibitor
    Cas#: 118072-93-8        Compound CID:  68740
    Formula:  C5H10N2O7P2        Molecular Weight: 272.09
    IUPAC Name: (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
    SMILES: C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O
    InChIKey: XRASPMIURGNCCH-UHFFFAOYSA-N
    InChI: InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
    Synonyms: 70HZ18PH24 | CAS-118072-93-8 | SR-05000001436 | (1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid | D08689...
  6. Methazolamide, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 4;Inhibitor of carbonic anhydrase 7
    Cas#: 554-57-4        Compound CID:  4100
    Formula:  C5H8N4O3S2        Molecular Weight: 236.3
    IUPAC Name: N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
    SMILES: CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C
    InChIKey: FLOSMHQXBMRNHR-UHFFFAOYSA-N
    InChI: InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
    Synonyms: HMS2093A05 | KBio2_002095 | Oprea1_161738 | Acetamide, N-(4-methyl-2-sulfamoyl-.delta.2-1,3,4-thiadiazolin-5-ylidene)...
  7. Acetazolamide, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 13;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 4;Inhibitor of carbonic anhydrase 7
    Cas#: 59-66-5        Compound CID:  1986
    Formula:  C4H6N4O3S2        Molecular Weight: 222.25
    IUPAC Name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
    SMILES: CC(=O)NC1=NN=C(S1)S(=O)(=O)N
    InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
    InChI: InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
    Synonyms: 1jd0 | DTXSID7022544 | Glupax | 1zsb | Acetazolamida | Acetazolamide (AAZ) | ACETAZOLAMIDE (EP IMPURITY) | SR-0100000...
  8. Brigatinib, Epidermal growth factor receptor erbB1 inhibitor
    Cas#: 1197953-54-0        Compound CID:  68165256
    Formula:  C29H39ClN7O2P        Molecular Weight: 584.09
    IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
    SMILES: CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
    InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
    InChI: InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
    Synonyms: 1197953-54-0 | NCGC00483924-01 | (2-((5-chloro-2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)amino...
  9. Brinzolamide, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 7
    Cas#: 138890-62-7        Compound CID:  68844
    Formula:  C12H21N3O5S3        Molecular Weight: 383.51
    IUPAC Name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
    SMILES: CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
    InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
    InChI: InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
    Synonyms: Azopt | Brinzolamide | AL-4862 | (4R)-4-(ethylamino)-2-(3-methoxypropy1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-su...
  10. Chlorthalidone, Thiazide-sensitive sodium-chloride cotransporter inhibitor
    Cas#: 77-36-1        Compound CID:  2732
    Formula:  C14H11ClN2O4S        Molecular Weight: 338.77
    IUPAC Name: 2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide
    SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O
    InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
    InChI: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
    Synonyms: CHLORTALIDONE [EP IMPURITY] | Famolin | BSPBio_000441 | CHLORTALIDONE (EP MONOGRAPH) | CHLORTALIDONE [EP MONOGRAPH] |...
  11. LDK378, NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)
    Cas#: 1032900-25-6        Compound CID:  57379345
    Formula:  C28H36ClN5O3S        Molecular Weight: 558.14
    IUPAC Name: 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
    SMILES: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
    InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
    InChI: InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
    Synonyms: ceritinib|1032900-25-6|LDK378|ZYKADIA|LDK-378|NVP-LDK378-NX|5-chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phen...
  12. Zoledronic Acid, Farnesyl diphosphate synthase inhibitor
    Cas#: 118072-93-8        Compound CID:  68740
    Formula:  C5H10N2O7P2        Molecular Weight: 272.09
    IUPAC Name: (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
    SMILES: C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O
    InChIKey: XRASPMIURGNCCH-UHFFFAOYSA-N
    InChI: InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
    Synonyms: 70HZ18PH24 | CAS-118072-93-8 | SR-05000001436 | (1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid | D08689...
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