UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143528
36143528

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-benzyl-2,3-dioxo-3-(phenethylamino)propyl]-1-(4-nitrophenyl)sulfonyl-pyrrolidine-2-ca (2R)-N-[(1R)-1-benzyl-2,3-dioxo-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_PIG P35750 Calpain 1, Pig 280 0.22 Binding ≤ 1μM
CAN1_PIG P35750 Calpain 1, Pig 280 0.22 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) 2.58 11.04 -25.41 2 11 0 158 578.647 12 ↓
Hi High (pH 8-9.5) 2.76 8.89 -52.83 1 11 -1 165 577.639 12 ↓

Analogs

36143523
36143523

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-benzyl-2,3-dioxo-3-(phenethylamino)propyl]-1-(4-nitrophenyl)sulfonyl-pyrrolidine-2-ca (2R)-N-[(1S)-1-benzyl-2,3-dioxo-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_PIG P35750 Calpain 1, Pig 280 0.22 Binding ≤ 1μM
CAN1_PIG P35750 Calpain 1, Pig 280 0.22 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) 2.58 10.71 -22.03 2 11 0 158 578.647 12 ↓
Hi High (pH 8-9.5) 2.76 8.84 -57.23 1 11 -1 165 577.639 12 ↓

Parameters Provided:

ring.id = 68547
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 = 68547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68547&filter.purchasability=annotated

Embed Link to Results