UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-pyrazin-2-amine 3-(aminomethyl)-N-(cyclobutylmet…

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) 0.92 3.75 -45.26 3 4 1 57 207.301 4 ↓
Hi High (pH 8-9.5) 0.92 3.34 -5.87 2 4 0 55 206.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclobutylmethyl(methyl)amino]pyrazine-2-carboxamidine 3-[cyclobutylmethyl(methyl)amino…

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) 0.13 3.72 -31.66 4 5 1 81 220.3 4 ↓
Mid Mid (pH 6-8) 0.13 4.25 -5.48 3 5 0 79 219.292 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclobutylmethyl(methyl)amino]pyrazine-2-carbonitrile 3-[cyclobutylmethyl(methyl)amino…

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 5.82 -7.41 0 4 0 53 202.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclobutylmethyl(methyl)amino]pyrazine-2-carbothioamide 3-[cyclobutylmethyl(methyl)amino…

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) 1.54 4.88 -8.62 2 4 0 55 236.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-(cyclobutylmethyl)-N-methyl-pyrazin-2-amine 6-chloro-N-(cyclobutylmethyl)-N-…

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) 2.30 5.85 -4.95 0 3 0 29 211.696 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-(cyclobutylmethyl)-N-methyl-pyrazin-2-amine 3-chloro-N-(cyclobutylmethyl)-N-…

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) 2.30 5.94 -5.33 0 3 0 29 211.696 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclobutylmethyl(methyl)amino]pyrazine-2-carboxylic 3-[cyclobutylmethyl(methyl)amino…

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) 1.31 6.43 -50.98 0 5 -1 69 220.252 4 ↓

Parameters Provided:

ring.id = 217195
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 = 217195 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=217195&filter.purchasability=annotated

Embed Link to Results