UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-[2-ethyl-5-(4-pyridyl)pyrazol-3-y 1-[(2S)-2-(5,6-dichloro-1H-benzi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 4.7 0.30 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 4.7 0.30 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) 4.25 13.71 -60.1 2 8 1 84 567.545 7 ↓
Hi High (pH 8-9.5) 4.25 11.48 -18.37 1 8 0 83 566.537 7 ↓
Lo Low (pH 4.5-6) 4.25 14.17 -101.41 3 8 2 85 568.553 7 ↓

Parameters Provided:

ring.id = 465959
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 = 465959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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