UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2786224
2786224
2798431
2798431

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-methyl-pyrazol-3-yl)BLAH (4-chloro-2-methyl-pyrazol-3-yl)…

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) 2.64 -0.33 -10.07 0 6 0 60 330.804 1 ↓

Analogs

2786262
2786262
2797648
2797648

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylpyrazol-3-yl)BLAH (2,5-dimethylpyrazol-3-yl)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) 2.25 -0.28 -10.75 0 6 0 60 310.386 1 ↓

Analogs

2788748
2788748
2797873
2797873
2797874
2797874
2798210
2798210
2798211
2798211

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2,5-dimethyl-pyrazol-3-yl)BLAH (4-chloro-2,5-dimethyl-pyrazol-3…

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 -0.22 -10.39 0 6 0 60 344.831 1 ↓

Analogs

2797648
2797648
2786262
2786262

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylpyrazol-3-yl)BLAH (2-methylpyrazol-3-yl)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) 2.03 -0.39 -10.54 0 6 0 60 296.359 1 ↓

Analogs

2786224
2786224

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]BLAH [4-chloro-2-methyl-5-(trifluorom…

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) 3.77 1.65 -9.4 0 6 0 60 398.801 2 ↓

Analogs

2788768
2788768
2789508
2789508

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]BLAH [2-methyl-5-(trifluoromethyl)pyr…

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) 3.17 1.58 -9.31 0 6 0 60 364.356 2 ↓

Analogs

2798112
2798112
2798113
2798113
2796994
2796994
2797643
2797643

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(difluoromethyl)pyrazol-3-yl]BLAH [2-(difluoromethyl)pyrazol-3-yl]…

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) 2.59 0.55 -11.65 0 6 0 60 332.339 2 ↓

Parameters Provided:

ring.id = 235259
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 = 235259 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235259&filter.purchasability=annotated

Embed Link to Results