UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1H-imidazol-5-ylmethyl)ethanamine (1S)-1-(6,7-dihydro-5H-pyrrolo[2…

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) -0.27 5.68 -42.3 3 6 1 76 233.299 4 ↓
Hi High (pH 8-9.5) -0.27 4.41 -17.02 2 6 0 71 232.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1H-imidazol-5-ylmethyl)ethanamine (1R)-1-(6,7-dihydro-5H-pyrrolo[2…

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) -0.27 5.67 -44.28 3 6 1 76 233.299 4 ↓
Hi High (pH 8-9.5) -0.27 4.52 -17.38 2 6 0 71 232.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methyl-1H-imidazol-4-yl)methyl]ethan (1S)-1-(6,7-dihydro-5H-pyrrolo[2…

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) -0.19 5.54 -42.31 3 6 1 76 247.326 4 ↓
Hi High (pH 8-9.5) -0.19 4.38 -18.61 2 6 0 71 246.318 4 ↓
Lo Low (pH 4.5-6) -0.19 5.96 -106.53 4 6 2 77 248.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methyl-1H-imidazol-4-yl)methyl]ethan (1R)-1-(6,7-dihydro-5H-pyrrolo[2…

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) -0.19 5.53 -44.42 3 6 1 76 247.326 4 ↓
Hi High (pH 8-9.5) -0.19 4.27 -18.22 2 6 0 71 246.318 4 ↓
Lo Low (pH 4.5-6) -0.19 5.97 -106.91 4 6 2 77 248.334 4 ↓

Parameters Provided:

ring.id = 152784
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 = 152784 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=152784&filter.purchasability=annotated

Embed Link to Results