UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(cinnolin-4-yl)piperidin-4-ol 1-(cinnolin-4-yl)piperidin-4-ol

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) 0.57 3.38 -8.12 1 4 0 49 229.283 1 ↓
Lo Low (pH 4.5-6) 0.57 3.54 -28.83 2 4 1 50 230.291 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-cinnolin-4-yl-4-piperidyl)-N-methyl-ethanamine 2-(1-cinnolin-4-yl-4-piperidyl)-…

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) 2.56 7.18 -48.89 2 4 1 46 271.388 4 ↓
Mid Mid (pH 6-8) 2.56 7.34 -77.56 3 4 2 47 272.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-cinnolin-4-yl-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-cinnolin-4-yl-2-piperi…

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) 2.50 7.02 -41.96 2 4 1 46 271.388 4 ↓
Lo Low (pH 4.5-6) 2.50 7.15 -83.5 3 4 2 47 272.396 4 ↓
Lo Low (pH 4.5-6) 2.50 7.17 -86.69 3 4 2 47 272.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-cinnolin-4-yl-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-cinnolin-4-yl-2-piperi…

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) 2.50 6.82 -41.75 2 4 1 46 271.388 4 ↓
Lo Low (pH 4.5-6) 2.50 6.97 -83.3 3 4 2 47 272.396 4 ↓
Lo Low (pH 4.5-6) 2.50 6.98 -86.9 3 4 2 47 272.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1-piperidyl)cinnoline-3-carbonitrile 4-(1-piperidyl)cinnoline-3-carbo…

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) 2.86 7.28 -8.22 0 4 0 53 238.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methyl-1-piperidyl)cinnoline-3-carbonitrile 4-(4-methyl-1-piperidyl)cinnolin…

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) 3.10 8.07 -9.3 0 4 0 53 252.321 1 ↓

Analogs

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) 2.97 9.01 -15.89 0 6 0 79 310.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyanocinnolin-4-yl)piperidine-4-carboxamide 1-(3-cyanocinnolin-4-yl)piperidi…

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) 1.46 3.94 -12.74 2 6 0 96 281.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-4-(1-piperidyl)cinnoline-3-carbonitrile 6-methyl-4-(1-piperidyl)cinnolin…

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) 3.29 7.93 -7.57 0 4 0 53 252.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-4-(4-methyl-1-piperidyl)cinnoline-3-carbonitrile 6-methyl-4-(4-methyl-1-piperidyl…

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) 3.53 8.74 -8.59 0 4 0 53 266.348 1 ↓

Analogs

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) 3.39 9.67 -14.97 0 6 0 79 324.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyano-6-methyl-cinnolin-4-yl)piperidine-4-carboxamide 1-(3-cyano-6-methyl-cinnolin-4-y…

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) 1.88 4.59 -12.18 2 6 0 96 295.346 2 ↓

Parameters Provided:

ring.id = 76202
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 = 76202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76202&filter.purchasability=annotated

Embed Link to Results