UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-3-[(3aR,7aS)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aR,7aS)-3a,7a-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 12.3 -53.63 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 13.15 -64.16 5 10 0 153 643.829 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(3aR,7aR)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aR,7aR)-3a,7a-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 11.68 -56.11 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 12.43 -66.84 5 10 0 153 643.829 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(3aS,7aS)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aS,7aS)-3a,7a-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 12.31 -53.67 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 13.21 -63.74 5 10 0 153 643.829 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]-2-[[(2S)-2-[6-(1-adamantylcarbamoylamino)hexanoylamin (2S)-3-[(3aS,7aR)-3a,7a-dihydro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-3-E Epoxide Hydrolase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 15 0.23 Binding ≤ 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) 3.15 11.67 -55.73 4 10 -1 152 642.821 15 ↓
Lo Low (pH 4.5-6) 3.15 12.59 -62.76 5 10 0 153 643.829 15 ↓

Parameters Provided:

ring.id = 88610
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 = 88610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88610&filter.purchasability=annotated

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