UCSF

ZINC56824202

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 41 No

Popular Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]…

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Download: MOL2 SDF SMILES Flexibase

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) 2.33 6.22 -15.28 3 12 0 151 579.691 23 ↓
Hi High (pH 8-9.5) 2.52 4.35 -49.95 2 12 -1 157 578.683 23 ↓

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 220 0.23 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 220 0.23 Binding ≤ 1μM
CAN2_PIG P43367 Calpain 2, Pig 170 0.23 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 220 0.23 Binding ≤ 10μM
CAN2_PIG P43367 Calpain 2, Pig 170 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix

Rings

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

No pre-computed analogs available. Try a structural similarity search.