UCSF

ZINC36332078

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 31 No

Popular Name: 2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoyloxymethyl

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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) 3.87 1.02 -14.79 0 11 0 150 495.45 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL2A_PIG P08419 Elastase 2A, Pig 1000 0.27 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 1000 0.27 Binding ≤ 10μM

Rings

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

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