Common name
(2S)-1-(methylamino)butan-2-ol
IUPAC name
(2S)-1-(methylamino)butan-2-ol
SMILES
CNCC(O)CC
Common name
(2S)-1-(methylamino)butan-2-ol
IUPAC name
(2S)-1-(methylamino)butan-2-ol
SMILES
CNCC(O)CC
INCHI
InChI=1S/C5H13NO/c1-3-5(7)4-6-2/h5-7H,3-4H2,1-2H3/t5-/m0/s1
FORMULA
C5H13NO
Common name
(2S)-1-(methylamino)butan-2-ol
IUPAC name
(2S)-1-(methylamino)butan-2-ol
Molecular weight
103.163
clogP
0.028
clogS
-0.915
Frequency
0.0007
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
32.26
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00566 | Amprenavir |
|
Anti-HIV Agents; Antibiotics, Antitubercular; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of HIV-1 infection in combination with other antiretroviral agents. |
| FDBD01106 | Darunavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors; | Darunavir, co-administered with ritonavir, and with other antiretroviral agents, is indicated for the treatment of human immunodeficiency virus (HIV) infection in antiretroviral treatment-experienced adult patients, such as those with HIV-1 strains resistant to more than one protease inhibitor. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wf0_ligand_4_265.mol2 | 2wf0 | 1 | -6.12 | CC[C@@H](C[NH2+]C)O | 7 |
| 2vnm_ligand_4_464.mol2 | 2vnm | 1 | -6.11 | [C@H](O)(CC)C[NH2+]C | 7 |
| 2vnn_ligand_4_179.mol2 | 2vnn | 1 | -6.11 | C[NH2+]C[C@@H](O)CC | 7 |
| 2wez_ligand_4_265.mol2 | 2wez | 1 | -6.09 | C(C)[C@H](O)C[NH2+]C | 7 |
| 2wf1_ligand_4_182.mol2 | 2wf1 | 1 | -6.08 | [NH2+](C[C@H](CC)O)C | 7 |
| 2wf2_ligand_4_141.mol2 | 2wf2 | 1 | -6.08 | C([NH2+]C)[C@H](CC)O | 7 |
| 2vj7_ligand_4_430.mol2 | 2vj7 | 1 | -6.07 | CC[C@@H](C[NH2+]C)O | 7 |
| 2wf3_ligand_4_299.mol2 | 2wf3 | 1 | -6.06 | C(C)[C@H](O)C[NH2+]C | 7 |
123 ,
13
