UCSF

ZINC13822269

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 20 Yes

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) 2.81 6.09 -51.55 1 5 -1 86 298.384 10
Lo Low (pH 4.5-6) 2.81 4.12 -13.82 2 5 0 83 299.392 10

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50592-6-O Oryctolagus Cuniculus (cluster #6 Of 8), Other Other 700 0.43 Functional ≤ 10μM
Z50597-9-O Rattus Norvegicus (cluster #9 Of 12), Other Other 290 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50592 Z50592 Oryctolagus Cuniculus 700 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2800 0.39 Functional ≤ 10μM

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