UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 8.26 -36.17 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 5.82 -112.48 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 8.44 -33.4 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 6.06 -105.34 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 7.64 -38.37 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 5.23 -113.59 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 8.81 -33.21 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 6.43 -107.14 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 9.04 -35.56 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 6.66 -113.47 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 7.64 -33.94 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 5.24 -104.65 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 8.43 -33.28 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 6.06 -105.42 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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) 4.63 8.02 -33.83 1 6 -1 86 438.573 8 ↓
Mid Mid (pH 6-8) 4.81 5.59 -106.28 0 6 -2 92 437.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Azelnidipine Azelnidipine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 2900 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 2900 0.18 Functional ≤ 10μM

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) 5.72 14.94 -32.01 1 10 -1 144 581.649 10 ↓
Ref Reference (pH 7) 5.72 14.85 -31 1 10 -1 144 581.649 10 ↓
Lo Low (pH 4.5-6) 5.72 17.46 -45.92 2 10 0 145 582.657 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Azelnidipine Azelnidipine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 2900 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 2900 0.18 Functional ≤ 10μM

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) 5.72 14.61 -35.56 1 10 -1 144 581.649 10 ↓
Lo Low (pH 4.5-6) 5.72 17.13 -44.76 2 10 0 145 582.657 10 ↓
Lo Low (pH 4.5-6) 5.72 17.14 -42.97 2 10 0 145 582.657 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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) 2.68 8.26 -45.51 1 9 -1 141 374.373 7 ↓

Parameters Provided:

ring.id = 146613
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 = 146613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=146613&filter.purchasability=annotated

Embed Link to Results