UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 3.47 10.3 -42.17 2 6 1 81 374.457 6 ↓
Hi High (pH 8-9.5) 3.47 11.07 -23.66 1 6 0 84 373.449 6 ↓

Analogs

41514469
41514469

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 3.85 11.22 -41.84 2 6 1 81 388.484 7 ↓
Hi High (pH 8-9.5) 3.85 11.99 -23.57 1 6 0 84 387.476 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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) 4.21 11.93 -41.69 2 6 1 81 402.511 7 ↓
Hi High (pH 8-9.5) 4.21 12.7 -23.62 1 6 0 84 401.503 7 ↓

Analogs

41514463
41514463

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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) 4.35 12.02 -41.77 2 6 1 81 402.511 8 ↓
Hi High (pH 8-9.5) 4.35 12.79 -23.33 1 6 0 84 401.503 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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) 3.27 10.46 -43.08 2 7 1 90 418.51 9 ↓
Hi High (pH 8-9.5) 3.27 11.22 -24.68 1 7 0 93 417.502 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-8-(azepan-1-ylmethyl)-7-hydroxy-chromen-2-one 3-acetyl-8-(azepan-1-ylmethyl)-7…

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) 2.95 7.76 -39.9 2 5 1 72 316.377 3 ↓
Mid Mid (pH 6-8) 2.95 8.7 -19.5 1 5 0 75 315.369 3 ↓

Parameters Provided:

ring.id = 538344
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 = 538344 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=538344&filter.purchasability=annotated

Embed Link to Results