UCSF

ZINC64539814

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 36 No

Popular Name: isopropyl isopropyl

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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) -1.10 5.07 -61.32 8 15 1 223 529.515 11 ↓
Hi High (pH 8-9.5) -0.91 2.28 -65.98 6 15 -1 228 527.499 11 ↓
Mid Mid (pH 6-8) -1.10 4.74 -30.28 7 15 0 222 528.507 11 ↓
Lo Low (pH 4.5-6) -1.10 5.57 -90.49 9 15 2 225 530.523 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 730 0.24 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 2020 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50530 Z50530 Human Herpesvirus 5 200 0.26 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 2020 0.22 Functional ≤ 10μM

Rings

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

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