Common name
indole
IUPAC name
indole
SMILES
[nH]1ccc2c1cccc2
Common name
indole
IUPAC name
indole
SMILES
[nH]1ccc2c1cccc2
INCHI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
FORMULA
C8H7N
Common name
indole
IUPAC name
indole
Molecular weight
117.148
clogP
2.663
clogS
-2.322
Frequency
0.0086
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
15.79
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00002 | Goserelin |
|
Antineoplastic Agents, Hormonal; Antineoplastic and Immunomodulating Agents; Gonadotropin Releasing Hormone Analogues; Hormones and Related Agents; Endocrine Therapy; | Used to treat hormone-sensitive cancers of the breast (in pre- and peri- menopausal women) and prostate, and some benign gynaecological disorders (endometriosis, uterine fibroids and endometrial thinning). In addition, goserelin is used in assisted reproduction and in the treatment of precocious puberty. |
| FDBD00007 | Octreotide |
|
Antineoplastic Agents, Hormonal; Gastrointestinal Agents; Hormone Replacement Agents; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Somatostatin and Analogues; | For treatment of acromegaly and reduction of side effects from cancer chemotherapy. |
| FDBD00041 | L-Tryptophan |
|
Antidepressive Agents, Second-Generation; Dietary Supplements; Micronutrients; Amino Acids, Essential; Supplements; Nervous System; Antidepressants; Psychoanaleptics; | Tryptophan may be useful in increasing serotonin production, promoting healthy sleep, managing depression by enhancing mental and emotional well-being, managing pain tolerance, and managing weight. |
| FDBD00072 | Pentagastrin |
|
Diagnostic Agents; Tests for Gastric Secretion; | Used as a diagnostic aid for evaluation of gastric acid secretory function. |
| FDBD00104 | Eletriptan |
|
Analgesics; Serotonin Antagonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the acute treatment of migraine with or without aura in adults. |
| FDBD00201 | Zolmitriptan |
|
Analgesics; Serotonin Antagonists; Serotonin 5-HT1 Receptor Agonists; Serotonin Receptor Agonists; Anti-migraine Agents; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | For the acute treatment of adult migraine with or without auras. |
| FDBD00283 | Ceruletide |
|
Diagnostic Agents; Tests for Bile Duct Patency; | Caerulein stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle. As such, it is used in paralytic ileus and as diagnostic aid in pancreatic malfunction. |
| FDBD00509 | Gonadorelin |
|
Diagnostic Agents; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Gonadotropin-Releasing Hormones; Tests for Fertility Disturbances; | For evaluating the functional capacity and response of the gonadotropes of the anterior pituitary also for evaluating residual gonadotropic function of the pituitary following removal of a pituitary tumor by surgery and/or irradiation. |
| FDBD00531 | Nafarelin |
|
Fertility Agents, Female; Antiendometriotic agent; Gonadotropin-releasing hormone agonist; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Gonadotropin-Releasing Hormones; | For treatment of central precocious puberty (true precocious puberty, GnRH-dependent precocious precocity, complete isosexual precocity) in children of both sexes and for the treatment of endometriosis. |
| FDBD00534 | Sumatriptan |
|
Vasoconstrictor Agents; Analgesics; Serotonin Antagonists; Serotonin 5-HT1 Receptor Agonists; Serotonin Receptor Agonists; Nervous System; Selective Serotonin (5Ht1) Agonists; Antimigraine Preparations; | For the treatment of migraine attacks with or without aura. |
25 ,
3
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vuk_ligand_1_1.mol2 | 2vuk | 1 | -8.20 | C1CCC[C@H]2[C@H]3CCCC[C@H]3[N@H+]([C@@H]12)CC | 15 |
| 1tow_ligand_2_2.mol2 | 1tow | 1 | -8.13 | CC[N@@H+]1[C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2 | 15 |
| 1tow_ligand_1_2.mol2 | 1tow | 1 | -7.89 | [N@H+]1([C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2)C | 14 |
| 1tow_ligand_frag_3.mol2 | 1tow | 1 | -7.81 | [NH2+]1[C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2 | 13 |
| 4us3_ligand_1_1.mol2 | 4us3 | 1 | -7.79 | [C@@H]1(C[NH2+][C@H]2[C@H]1CCCC2)C | 10 |
| 2pql_ligand_1_1.mol2 | 2pql | 1 | -7.75 | C[C@@H]1C[NH2+][C@@H]2[C@H]1CCCC2 | 10 |
| 4us4_ligand_1_1.mol2 | 4us4 | 1 | -7.73 | C[C@H]1C[NH2+][C@H]2[C@@H]1CCCC2 | 10 |
| 4zim_ligand_frag_0.mol2 | 4zim | 1 | -7.71 | C1CC[C@@H]2[C@H](C1)[C@H]1[C@H](CCCC1)[NH2+]2 | 13 |
| 2vuk_ligand_frag_0.mol2 | 2vuk | 1 | -7.70 | C1CCC[C@H]2[C@H]3CCCC[C@H]3[NH2+][C@@H]12 | 13 |
| 3dxk_ligand_2_0.mol2 | 3dxk | 1 | -7.69 | CC[C@@H]1[C@@H](C)[NH2+][C@H]2CCCC[C@@H]12 | 12 |
489 ,
49
