UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]me [5-[(5,6-dimethylbenzimidazol-1-…

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) 4.00 10.93 -17.94 1 6 0 67 363.465 5 ↓
Lo Low (pH 4.5-6) 4.00 11.42 -42.97 2 6 1 68 364.473 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(2S)-2-propyl-2,5-dihydropyrrol-1-yl]me [5-[(5,6-dimethylbenzimidazol-1-…

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) 4.00 10.95 -17.99 1 6 0 67 363.465 5 ↓
Lo Low (pH 4.5-6) 4.00 11.42 -43.08 2 6 1 68 364.473 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methano [5-(benzimidazol-1-ylmethyl)-1H-…

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) 1.12 5.05 -19.49 2 7 0 87 323.356 4 ↓
Lo Low (pH 4.5-6) 1.12 5.53 -47.63 3 7 1 88 324.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]-[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methano [5-(benzimidazol-1-ylmethyl)-1H-…

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) 1.12 5.05 -19.35 2 7 0 87 323.356 4 ↓
Lo Low (pH 4.5-6) 1.12 5.53 -47.73 3 7 1 88 324.364 4 ↓

Parameters Provided:

ring.id = 585524
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 = 585524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=585524&filter.purchasability=annotated

Embed Link to Results