UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propoxy]aniline 4-[3-([1,2,4]triazolo[4,3-a]pyri…

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) 2.71 8.13 -14.31 2 5 0 65 300.387 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propoxy]aniline 3-[3-([1,2,4]triazolo[4,3-a]pyri…

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) 2.69 8.13 -14.5 2 5 0 65 300.387 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propoxy]aniline 2-[3-([1,2,4]triazolo[4,3-a]pyri…

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) 3.07 8.25 -14.02 2 5 0 65 300.387 6 ↓

Analogs

14247284
14247284
15243493
15243493
15243495
15243495

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylph (2R)-1-[[8-chloro-6-(trifluorome…

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) 5.00 10.06 -10.66 1 5 0 60 431.867 7 ↓

Analogs

15243493
15243493
15243495
15243495
14247281
14247281

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanyl]-3-(2,4-dimethylph (2S)-1-[[8-chloro-6-(trifluorome…

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) 5.00 10.06 -10.66 1 5 0 60 431.867 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-fluorophenoxy)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan- (2S)-1-(4-fluorophenoxy)-3-[[6-(…

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) 3.73 8.24 -12.04 1 5 0 60 387.358 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-fluorophenoxy)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan- (2R)-1-(4-fluorophenoxy)-3-[[6-(…

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) 3.73 8.24 -11.99 1 5 0 60 387.358 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-phenoxy-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol (2S)-1-phenoxy-3-[[6-(trifluorom…

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) 3.57 8.17 -11.56 1 5 0 60 369.368 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-phenoxy-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol (2R)-1-phenoxy-3-[[6-(trifluorom…

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) 3.57 8.17 -11.58 1 5 0 60 369.368 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-methylphenoxy)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan- (2S)-1-(3-methylphenoxy)-3-[[6-(…

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) 3.99 8.84 -11.75 1 5 0 60 383.395 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-methylphenoxy)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan- (2R)-1-(3-methylphenoxy)-3-[[6-(…

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) 3.99 8.84 -11.71 1 5 0 60 383.395 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2,4-dimethylphenoxy)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]pro (2S)-1-(2,4-dimethylphenoxy)-3-[…

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) 4.39 9.58 -11.56 1 5 0 60 397.422 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2,4-dimethylphenoxy)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]pro (2R)-1-(2,4-dimethylphenoxy)-3-[…

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) 4.39 9.59 -11.47 1 5 0 60 397.422 7 ↓

Parameters Provided:

ring.id = 214138
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 = 214138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=214138&filter.purchasability=annotated

Embed Link to Results