UCSF

ZINC36143528

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 41 No

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-…

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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 ↓

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

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )