UCSF

ZINC25964467

Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2009 19 No

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) -0.67 -2.46 -13.19 3 7 0 105 380.138 3
Hi High (pH 8-9.5) -0.21 -4.25 -48.79 2 7 -1 108 379.13 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000078364A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 4400 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 10 0.59 Functional ≤ 10μM

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