UCSF

ZINC36143507

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 No

Popular Name: 1-benzyl-3-[(1S)-1-benzyl-2-oxo-ethyl]-1-(2-benzyloxyethyl)urea 1-benzyl-3-[(1S)-1-benzyl-2-oxo-…

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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) 5.13 12.88 -13.76 1 5 0 59 416.521 11 ↓

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 6650 0.23 Binding ≤ 10μM
CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6650 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_PIG P35750 Calpain 1, Pig 6650 0.23 Binding ≤ 10μM
CPNS1_PIG P04574 Calpain Small Subunit 1, Pig 6650 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.