UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2S)-2-aminocyclopropyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R,2S)-2-aminocyclopropyl]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) -1.73 -3.48 -49.69 6 7 1 118 184.179 2 ↓
Hi High (pH 8-9.5) -1.27 -5.49 -35.83 4 7 -1 120 182.163 2 ↓
Mid Mid (pH 6-8) -1.27 -5.13 -58.44 5 7 0 121 183.171 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R)-2-aminocyclopropyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R,2R)-2-aminocyclopropyl]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) -1.73 -3.69 -50.77 6 7 1 118 184.179 2 ↓
Hi High (pH 8-9.5) -1.27 -5.68 -37.22 4 7 -1 120 182.163 2 ↓
Mid Mid (pH 6-8) -1.27 -5.36 -60.03 5 7 0 121 183.171 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2S)-2-aminocyclopropyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S,2S)-2-aminocyclopropyl]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) -1.73 -3.68 -50.82 6 7 1 118 184.179 2 ↓
Hi High (pH 8-9.5) -1.27 -5.68 -35.72 4 7 -1 120 182.163 2 ↓
Mid Mid (pH 6-8) -1.27 -5.36 -60.04 5 7 0 121 183.171 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R)-2-aminocyclopropyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S,2R)-2-aminocyclopropyl]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) -1.73 -3.47 -49.69 6 7 1 118 184.179 2 ↓
Hi High (pH 8-9.5) -1.27 -5.45 -37.33 4 7 -1 120 182.163 2 ↓
Mid Mid (pH 6-8) -1.27 -5.13 -58.44 5 7 0 121 183.171 2 ↓

Analogs

37988037
37988037
37988038
37988038

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2S)-2-aminocyclopropyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1R,2S)-2-aminocyclopropyl]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) -1.59 0.25 -49.69 4 7 1 97 212.233 2 ↓
Hi High (pH 8-9.5) -1.59 -0.09 -6.21 3 7 0 95 211.225 2 ↓

Analogs

37988037
37988037
37988038
37988038

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2S)-2-aminocyclopropyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1S,2S)-2-aminocyclopropyl]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) -1.59 0.04 -51.14 4 7 1 97 212.233 2 ↓
Hi High (pH 8-9.5) -1.59 -0.28 -6.24 3 7 0 95 211.225 2 ↓

Analogs

37988037
37988037
37988038
37988038

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R)-2-aminocyclopropyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1R,2R)-2-aminocyclopropyl]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) -1.59 0.04 -51.21 4 7 1 97 212.233 2 ↓
Hi High (pH 8-9.5) -1.59 -0.29 -6.72 3 7 0 95 211.225 2 ↓

Analogs

37988037
37988037
37988038
37988038

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R)-2-aminocyclopropyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1S,2R)-2-aminocyclopropyl]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) -1.59 0.25 -49.69 4 7 1 97 212.233 2 ↓
Hi High (pH 8-9.5) -1.59 -0.05 -6.79 3 7 0 95 211.225 2 ↓

Parameters Provided:

ring.id = 116282
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 = 116282 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116282&filter.purchasability=annotated

Embed Link to Results