In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
June 23rd, 2008 | 18 | No |
Popular Name: 3,5-Di(thiophen-2-yl)-4,5-dihydro-1h-pyrazole-1-carbothioamide 3,5-Di(thiophen-2-yl)-4,5-dihydr…
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CAS Number: 870680-39-0
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.18 | 7.37 | -10.97 | 2 | 3 | 0 | 42 | 293.442 | 3 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
AOFA-3-E | Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic | Eukaryotes | 27 | 0.59 | Binding ≤ 10μM |
AOFB-2-E | Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic | Eukaryotes | 50 | 0.57 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 27 | 0.59 | Binding ≤ 1μM |
AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 50 | 0.57 | Binding ≤ 1μM |
AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 27 | 0.59 | Binding ≤ 10μM |
AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 50 | 0.57 | Binding ≤ 10μM |
Description | Species |
---|---|
Enzymatic degradation of dopamine by COMT | |
Enzymatic degradation of Dopamine by monoamine oxidase | |
Metabolism of serotonin | |
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
Norepinephrine Neurotransmitter Release Cycle |
No pre-computed analogs available. Try a structural similarity search.