UCSF

ZINC36332076

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 44 No

Popular Name: methyl methyl

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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) -0.04 9.23 -26.79 2 15 0 186 630.728 15 ↓

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 2400 0.18 Binding ≤ 10μM
CELA1-1-E Elastase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CELA1_PIG P00772 Elastase 1, Pig 2400 0.18 Binding ≤ 10μM
CEL2A_PIG P08419 Elastase 2A, Pig 2400 0.18 Binding ≤ 10μM

Rings

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

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