UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35452351
35452351

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-methoxy-4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2-chloro-5-methoxy-4-([1,2,4]tri…

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) 2.05 4.42 -12.54 2 6 0 78 275.699 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic 2-([1,2,4]triazolo[4,3-a]pyrazin…

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) 1.50 6.95 -63.33 0 6 -1 83 239.214 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 5-nitro-2-([1,2,4]triazolo[4,3-a…

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) 1.35 4.7 -12.69 2 8 0 115 256.225 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 4-iodo-2-([1,2,4]triazolo[4,3-a]…

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) 2.47 5.72 -8.36 2 5 0 69 337.124 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2,4-dibromo-6-([1,2,4]triazolo[4…

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) 2.94 5.95 -7.36 2 5 0 69 369.02 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2,4-dimethyl-6-([1,2,4]triazolo[…

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) 2.22 6.06 -9.36 2 5 0 69 239.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2-bromo-6-([1,2,4]triazolo[4,3-a…

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) 2.18 5.34 -9.54 2 5 0 69 290.124 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2-fluoro-4-([1,2,4]triazolo[4,3-…

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) 1.55 4.47 -13.12 2 5 0 69 229.218 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]methanamine [3-([1,2,4]triazolo[4,3-a]pyrazi…

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) 1.14 4.53 -53.42 3 5 1 71 226.263 2 ↓
Hi High (pH 8-9.5) 1.14 4.13 -12.21 2 5 0 69 225.255 2 ↓

Parameters Provided:

ring.id = 87530
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 = 87530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87530&filter.purchasability=annotated

Embed Link to Results