Common name
(2S)-2-(methylamino)butanoic acid
IUPAC name
(2S)-2-(methylamino)butanoic acid
SMILES
CCC(C(=O)O)NC
Common name
(2S)-2-(methylamino)butanoic acid
IUPAC name
(2S)-2-(methylamino)butanoic acid
SMILES
CCC(C(=O)O)NC
INCHI
InChI=1S/C5H11NO2/c1-3-4(6-2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1
FORMULA
C5H11NO2
Common name
(2S)-2-(methylamino)butanoic acid
IUPAC name
(2S)-2-(methylamino)butanoic acid
Molecular weight
117.146
clogP
-0.303
clogS
-0.480
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00586 | Lisinopril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiotonic Agents; Lipid Modifying Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; ACE Inhibitors and Calcium Channel Blockers; | For the treatment of hypertension and symptomatic congestive heart failure. May be used in conjunction with thrombolytic agents, aspirin and/or β-blockers to improve survival in hemodynamically stable individuals following myocardial infarction. May be used to slow the progression of renal disease in hypertensive patients with diabetes mellitus and microalbuminuria or overt nephropathy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o86_ligand_3_82.mol2 | 1o86 | 1 | -6.20 | C(C)[C@H]([NH2+]C)C(=O)O | 8 |
| 2x91_ligand_3_16.mol2 | 2x91 | 1 | -6.16 | CC[C@H]([NH2+]C)C(=O)O | 8 |
| 2x95_ligand_3_0.mol2 | 2x95 | 1 | -6.10 | [NH2+]([C@H](C(=O)O)CC)C | 8 |
| 1tmn_ligand_3_116.mol2 | 1tmn | 1 | -6.09 | CC[C@@H](C(=O)O)[NH2+]C | 8 |
| 2c6n_ligand_3_1.mol2 | 2c6n | 1 | -6.00 | C[NH2+][C@@H](CC)C(=O)O | 8 |
| 1j36_ligand_3_82.mol2 | 1j36 | 1 | -5.96 | C[NH2+][C@H](C(=O)O)CC | 8 |
| 1cgl_ligand_3_274.mol2 | 1cgl | 1 | -5.73 | CC[C@@H]([NH2+]C)C(=O)O | 8 |
101 ,
11
