UCSF

ZINC44352485

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 24th, 2010 21 No

Popular Name: nonadec-6-ynoic nonadec-6-ynoic

Find On: PubMed — Wikipedia — Google

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) 7.69 15.24 -43.84 0 2 -1 40 293.471 14 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4769386 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102121-1-O Trichophyton Mentagrophytes (cluster #1 Of 3), Other Other 900 0.40 Functional ≤ 10μM
Z50408-2-O Issatchenkia Orientalis (cluster #2 Of 2), Other Other 4100 0.36 Functional ≤ 10μM
Z50416-2-O Aspergillus Fumigatus (cluster #2 Of 3), Other Other 1400 0.39 Functional ≤ 10μM
Z50436-2-O Filobasidiella Neoformans (cluster #2 Of 3), Other Other 1100 0.40 Functional ≤ 10μM
Z50442-2-O Candida Albicans (cluster #2 Of 4), Other Other 900 0.40 Functional ≤ 10μM
Z50446-2-O Candida Tropicalis (cluster #2 Of 2), Other Other 5200 0.35 Functional ≤ 10μM
Z50452-2-O Trichophyton Rubrum (cluster #2 Of 2), Other Other 600 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50416 Z50416 Aspergillus Fumigatus 1100 0.40 Functional ≤ 10μM
Z50442 Z50442 Candida Albicans 1300 0.39 Functional ≤ 10μM
Z50446 Z50446 Candida Tropicalis 5200 0.35 Functional ≤ 10μM
Z50436 Z50436 Filobasidiella Neoformans 1100 0.40 Functional ≤ 10μM
Z50408 Z50408 Issatchenkia Orientalis 4100 0.36 Functional ≤ 10μM
Z102121 Z102121 Trichophyton Mentagrophytes 400 0.43 Functional ≤ 10μM
Z50452 Z50452 Trichophyton Rubrum 1000 0.40 Functional ≤ 10μM

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