UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,5R,7R)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-N-[2-(4-methoxy-1-p (2R,4R,5R,7R)-5-amino-4-hydroxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 15 0.27 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 49 0.26 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 49 0.26 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 15 0.27 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) 2.55 7.41 -116.41 6 9 2 118 567.812 19 ↓
Hi High (pH 8-9.5) 2.55 5.19 -64.47 5 9 1 117 566.804 19 ↓
Hi High (pH 8-9.5) 2.55 7.13 -50.99 5 9 1 117 566.804 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,5R,7R)-5-amino-4-hydroxy-N-[2-(4-hydroxy-1-piperidyl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy (2R,4R,5R,7R)-5-amino-4-hydroxy-…

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 52 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 10 0.29 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 52 0.26 Binding ≤ 1μM
RENI_CALJA Q9TSZ1 Renin, Calja 52 0.26 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 10 0.29 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) 1.93 5.05 -116.51 7 9 2 129 553.785 18 ↓
Hi High (pH 8-9.5) 1.93 4.99 -52.01 6 9 1 128 552.777 18 ↓

Parameters Provided:

ring.id = 167323
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 = 167323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=167323&filter.purchasability=annotated

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