UCSF
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Analogs

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Popular Name: (4R)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(4-methyl-1,2,4-triazol-…

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Physical Representations

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) 1.00 8.4 -37.55 2 5 1 57 274.373 4 ↓
Hi High (pH 8-9.5) 1.00 8.37 -37.85 2 5 1 57 274.373 3 ↓

Analogs

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Popular Name: (4S)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4S)-N-[(4-methyl-1,2,4-triazol-…

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Physical Representations

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) 1.00 8.4 -37.68 2 5 1 57 274.373 4 ↓
Hi High (pH 8-9.5) 1.00 8.37 -37.82 2 5 1 57 274.373 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S)-1-(4-methyl-1,2,4-t…

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Physical Representations

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) 1.56 8.97 -35.2 2 5 1 57 288.4 4 ↓
Hi High (pH 8-9.5) 1.56 8.03 -12.51 1 5 0 55 287.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R)-1-(4-methyl-1,2,4-t…

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Physical Representations

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) 1.56 8.96 -35.18 2 5 1 57 288.4 4 ↓
Hi High (pH 8-9.5) 1.56 8.02 -12.5 1 5 0 55 287.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S)-1-(4-methyl-1,2,4-t…

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Physical Representations

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) 1.56 8.98 -35.16 2 5 1 57 288.4 4 ↓
Hi High (pH 8-9.5) 1.56 8.03 -12.45 1 5 0 55 287.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R)-1-(4-methyl-1,2,4-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

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) 1.56 8.97 -35.11 2 5 1 57 288.4 4 ↓
Hi High (pH 8-9.5) 1.56 8.02 -12.6 1 5 0 55 287.392 4 ↓

Parameters Provided:

ring.id = 331307
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 331307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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