UCSF

ZINC58568388

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 31 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) 1.45 6 -21.1 3 11 0 142 460.42 10 ↓
Hi High (pH 8-9.5) 1.45 7.22 -72.8 2 11 -1 144 459.412 10 ↓
Hi High (pH 8-9.5) 1.63 3.8 -63.64 2 11 -1 148 459.412 10 ↓
Hi High (pH 8-9.5) 1.63 3.79 -54.52 2 11 -1 148 459.412 10 ↓
Hi High (pH 8-9.5) 1.45 7.21 -63.71 2 11 -1 144 459.412 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 270 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 270 0.30 Functional ≤ 10μM

Rings

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

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