UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4168273
4168273
4168276
4168276
4623305
4623305
3644748
3644748

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Popular Name: 3-pyridyl-(trifluoromethyl)BLAH 3-pyridyl-(trifluoromethyl)BLAH

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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) 3.82 0.73 -7.87 1 2 0 24 316.326 2 ↓

Analogs

4168276
4168276
4623305
4623305
3644748
3644748

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridyl-(trifluoromethyl)BLAH 3-pyridyl-(trifluoromethyl)BLAH

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) 3.82 1.43 -5.98 1 2 0 24 316.326 2 ↓

Analogs

4623305
4623305
3644748
3644748

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridyl-(trifluoromethyl)BLAH 3-pyridyl-(trifluoromethyl)BLAH

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) 3.82 1.27 -5.99 1 2 0 24 316.326 2 ↓

Analogs

4168330
4168330
4168331
4168331
4623400
4623400
4623403
4623403
4623404
4623404

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 3.36 -0.2 -8.75 1 4 0 51 340.81 3 ↓
Lo Low (pH 4.5-6) 3.36 -0.09 -38.84 2 4 1 52 341.818 3 ↓

Analogs

4168331
4168331
4623400
4623400
4623403
4623403
4623404
4623404
4623405
4623405

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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) 3.36 0.07 -7.87 1 4 0 51 340.81 3 ↓
Lo Low (pH 4.5-6) 3.36 0.19 -38.3 2 4 1 52 341.818 3 ↓

Analogs

4623400
4623400
4623403
4623403
4623404
4623404
4623405
4623405
4168328
4168328

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) 3.36 0.05 -6.53 1 4 0 51 340.81 3 ↓
Lo Low (pH 4.5-6) 3.36 0.16 -36.69 2 4 1 52 341.818 3 ↓

Parameters Provided:

ring.id = 246480
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 = 246480 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246480&filter.purchasability=annotated

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