UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34476205
34476205
41531002
41531002
41531004
41531004

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Popular Name: 2-methylsulfanyl-4-(4-phenylpiperazin-1-yl)quinoline-3-carbonitrile 2-methylsulfanyl-4-(4-phenylpipe…

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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) 4.49 11.85 -8.21 0 4 0 43 360.486 3 ↓

Analogs

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Popular Name: 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[4-(2-fluorophenyl)piperazin-1…

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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) 4.60 12.35 -7.37 0 4 0 43 378.476 3 ↓
Lo Low (pH 4.5-6) 4.60 12.74 -30.55 1 4 1 44 379.484 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[4-(4-fluorophenyl)piperazin-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) 4.65 11.91 -8.94 0 4 0 43 378.476 3 ↓

Analogs

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Popular Name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[4-(2-methoxyphenyl)piperazin-…

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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) 4.50 11.44 -8.01 0 5 0 52 390.512 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[4-(4-methoxyphenyl)piperazin-…

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) 4.54 10.93 -10.14 0 5 0 52 390.512 4 ↓

Parameters Provided:

ring.id = 532976
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 = 532976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=532976&filter.purchasability=annotated

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