UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4,5-dimethyloxazol-2-yl)methylsulfanyl]pyridine-4-carboxylic 2-[(4,5-dimethyloxazol-2-yl)meth…

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) 2.06 4.42 -48.69 0 5 -1 79 263.298 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-tert-butyloxazol-2-yl)methylsulfanyl]pyridine-4-carboxylic 2-[(5-tert-butyloxazol-2-yl)meth…

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) 3.57 5.8 -47.45 0 5 -1 79 291.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-tert-butyloxazol-2-yl)methylsulfanyl]pyridin-3-amine 2-[(5-tert-butyloxazol-2-yl)meth…

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) 3.14 3.19 -7.96 2 4 0 65 263.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5-tert-butyloxazol-2-yl)methylsulfanyl]pyridin-3-amine 6-[(5-tert-butyloxazol-2-yl)meth…

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 3.12 -8.13 2 4 0 65 263.366 4 ↓

Analogs

49517140
49517140

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4,5-dimethyloxazol-2-yl)methylsulfanyl]pyridine-3-carboxylic 6-[(4,5-dimethyloxazol-2-yl)meth…

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) 1.78 4.41 -47.1 0 5 -1 79 263.298 4 ↓

Analogs

40072375
40072375

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5-tert-butyloxazol-2-yl)methylsulfanyl]pyridine-3-carboxylic 6-[(5-tert-butyloxazol-2-yl)meth…

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) 3.28 5.79 -45.74 0 5 -1 79 291.352 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[(3-nitro-2-pyridyl)sulfanylmethyl]oxazole 4,5-dimethyl-2-[(3-nitro-2-pyrid…

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) 2.11 4.42 -13.76 0 6 0 85 265.294 4 ↓

Analogs

41666414
41666414

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-[[5-(trifluoromethyl)-2-pyridyl]sulfanylmethyl]oxazole 4,5-dimethyl-2-[[5-(trifluoromet…

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 4.81 -7.53 0 3 0 39 288.294 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]sulfanylmethyl]-4,5-dimethyl-oxazole 2-[[3-chloro-5-(trifluoromethyl)…

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) 3.71 5.26 -6.94 0 3 0 39 322.739 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-2-(2-pyridylsulfanylmethyl)oxazole 4,5-dimethyl-2-(2-pyridylsulfany…

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) 2.20 3.86 -8.93 0 3 0 39 220.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chloro-2-pyridyl)sulfanylmethyl]-4,5-dimethyl-oxazole 2-[(3-chloro-2-pyridyl)sulfanylm…

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) 2.83 4.3 -9.48 0 3 0 39 254.742 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4,5-dimethyloxazol-2-yl)methylsulfanyl]-4,6-dimethyl-pyridine-3-carboxylic 2-[(4,5-dimethyloxazol-2-yl)meth…

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) 2.54 5.69 -59.7 0 5 -1 79 291.352 4 ↓
Lo Low (pH 4.5-6) 2.54 6.05 -51.91 1 5 0 80 292.36 4 ↓

Parameters Provided:

ring.id = 203568
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 = 203568 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=203568&filter.purchasability=annotated

Embed Link to Results