UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazole-3-thiol 4-ethyl-5-(6-methyl-3,4-dihydro-…

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) 2.88 11.38 -11.32 1 4 0 37 274.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-propyl-1,2,4-triazole-3-thiol 5-(6-methyl-3,4-dihydro-2H-quino…

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) 3.38 12.15 -11.05 1 4 0 37 288.42 3 ↓
Hi High (pH 8-9.5) 4.11 11.72 -48.56 0 4 -1 34 287.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazole-3-thiol 4-methyl-5-(6-methyl-3,4-dihydro…

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) 2.50 10.53 -11.5 1 4 0 37 260.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazole-3-thiol 4-isopropyl-5-(6-methyl-3,4-dihy…

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) 3.24 11.58 -10.32 1 4 0 37 288.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-2H-quinolin-1-yl)-4-ethyl-1,2,4-triazole-3-thiol 5-(3,4-dihydro-2H-quinolin-1-yl)…

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) 2.45 10.71 -11.34 1 4 0 37 260.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-2H-quinolin-1-yl)-4-propyl-1,2,4-triazole-3-thiol 5-(3,4-dihydro-2H-quinolin-1-yl)…

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) 2.96 11.48 -11.11 1 4 0 37 274.393 3 ↓
Hi High (pH 8-9.5) 3.68 11.05 -48.41 0 4 -1 34 273.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1,2,4-triazole-3-thiol 5-(3,4-dihydro-2H-quinolin-1-yl)…

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) 2.08 9.9 -11.57 1 4 0 37 246.339 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-2H-quinolin-1-yl)-4-isopropyl-1,2,4-triazole-3-thiol 5-(3,4-dihydro-2H-quinolin-1-yl)…

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) 2.82 10.92 -10.35 1 4 0 37 274.393 2 ↓

Parameters Provided:

ring.id = 114458
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 = 114458 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114458&filter.purchasability=annotated

Embed Link to Results