UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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) 3.32 11.96 -18.48 0 5 0 61 356.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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) 3.32 11.84 -18.12 0 5 0 61 356.447 5 ↓

Analogs

6322383
6322383
6322407
6322407

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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) 2.96 10.96 -17.1 0 5 0 61 342.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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) 2.57 7.9 -16.64 2 7 0 104 385.445 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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) 2.57 7.9 -16.61 2 7 0 104 385.445 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-carbobenzoxypropyl]-4-keto-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic-acid-methyl-ester 3-[(1S)-1-carbobenzoxypropyl]-4-…

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) 3.58 2.82 -12.4 0 7 0 87 400.456 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-carbobenzoxypropyl]-4-keto-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic-acid-methyl-ester 3-[(1R)-1-carbobenzoxypropyl]-4-…

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) 3.58 2.82 -12.45 0 7 0 87 400.456 8 ↓

Analogs

1281795
1281795

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-benzoxy-2-keto-ethyl)-4-keto-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic-acid-isobutyl-ester 3-(2-benzoxy-2-keto-ethyl)-4-ket…

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) 3.84 3.04 -18.55 0 7 0 87 414.483 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-benzoxy-2-keto-1-methyl-ethyl]-4-keto-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic-acid-2 3-[(1S)-2-benzoxy-2-keto-1-methy…

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) 2.88 1.68 -13.96 0 8 0 96 430.482 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-benzoxy-2-keto-1-methyl-ethyl]-4-keto-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic-acid-2 3-[(1R)-2-benzoxy-2-keto-1-methy…

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) 2.88 1.68 -14.14 0 8 0 96 430.482 10 ↓

Parameters Provided:

ring.id = 28161
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 = 28161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28161&filter.purchasability=annotated

Embed Link to Results