UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]tetrazol-5-amine 1-methyl-N-[2-(4-methylpiperazin…

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) -0.58 3.36 -43.62 2 7 1 63 226.308 4 ↓
Hi High (pH 8-9.5) -0.58 0.99 -10.44 1 7 0 62 225.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]tetrazol-5-amine 1-methyl-N-[(2S)-3-methyl-2-(4-m…

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) 0.53 5.12 -45.99 2 7 1 63 268.389 5 ↓
Hi High (pH 8-9.5) 0.53 2.72 -8.51 1 7 0 62 267.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]tetrazol-5-amine 1-methyl-N-[(2R)-3-methyl-2-(4-m…

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) 0.53 5.16 -46.14 2 7 1 63 268.389 5 ↓
Hi High (pH 8-9.5) 0.53 2.8 -8.34 1 7 0 62 267.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-(2-piperazin-1-ylethyl)tetrazol-5-amine 1-methyl-N-(2-piperazin-1-ylethy…

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) -1.18 1.15 -48 3 7 1 75 212.281 4 ↓
Hi High (pH 8-9.5) -1.18 -0.2 -10.3 2 7 0 71 211.273 4 ↓

Parameters Provided:

ring.id = 312314
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 = 312314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=312314&filter.purchasability=annotated

Embed Link to Results