UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

27886170
27886170
27886178
27886178
27899167
27899167
27899171
27899171
27899175
27899175

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Popular Name: isopropyl isopropyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 8.9 0.26 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 8.9 0.26 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) 5.08 16.12 -25.11 3 9 0 125 605.776 15 ↓

Analogs

27900524
27900524
27900527
27900527
3915125
3915125

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Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 23 0.25 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 23 0.25 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) 4.55 14.97 -24.66 3 9 0 125 591.749 14 ↓

Parameters Provided:

ring.id = 237573
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 = 237573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=237573&filter.purchasability=annotated

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