UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(1R)-1-(aminomethyl)-2-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]ethyl]-3-methyl-phen 4-[4-[(1R)-1-(aminomethyl)-2-[4-…

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 228 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 1.7 0.33 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 1.7 0.33 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) 6.62 13.66 -90.52 6 5 2 86 538.519 10 ↓
Mid Mid (pH 6-8) 6.62 13.18 -52.52 5 5 1 85 537.511 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(1S)-1-(aminomethyl)-2-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]ethyl]-3-methyl-phen 4-[4-[(1S)-1-(aminomethyl)-2-[4-…

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 228 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 1.7 0.33 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 1.7 0.33 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) 6.62 13.77 -95 6 5 2 86 538.519 10 ↓
Mid Mid (pH 6-8) 6.62 13.28 -66.02 5 5 1 85 537.511 10 ↓

Parameters Provided:

ring.id = 369898
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 = 369898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369898&filter.purchasability=annotated

Embed Link to Results