UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N6-[(1S)-1-cyclopentylethyl]quinoline-5,6-diamine N6-[(1S)-1-cyclopentylethyl]quin…

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) 4.27 6.55 -28.37 4 3 1 52 256.373 3 ↓
Mid Mid (pH 6-8) 4.27 6.12 -6.5 3 3 0 51 255.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N6-[(1R)-1-cyclopentylethyl]quinoline-5,6-diamine N6-[(1R)-1-cyclopentylethyl]quin…

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) 4.27 6.37 -28.39 4 3 1 52 256.373 3 ↓
Mid Mid (pH 6-8) 4.27 5.95 -6.55 3 3 0 51 255.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopentylethyl]-5-nitro-quinolin-6-amine N-[(1S)-1-cyclopentylethyl]-5-ni…

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) 4.75 8.91 -8.36 1 5 0 71 285.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopentylethyl]-5-nitro-quinolin-6-amine N-[(1R)-1-cyclopentylethyl]-5-ni…

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) 4.75 8.72 -8.29 1 5 0 71 285.347 4 ↓

Analogs

42187684
42187684

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopentylmethyl)-5-nitro-quinolin-6-amine N-(cyclopentylmethyl)-5-nitro-qu…

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) 3.75 8.15 -8.68 1 5 0 71 271.32 4 ↓

Parameters Provided:

ring.id = 533578
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 = 533578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=533578&filter.purchasability=annotated

Embed Link to Results