UCSF

ZINC36160867

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 28 No

Popular Name: 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridyl]-1,3,4-thiadiazol-2-imin 3-[2,6-dichloro-4-(trifluorometh…

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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) 2.00 9.34 -30.34 2 4 1 56 460.21 4 ↓
Lo Low (pH 4.5-6) 2.00 9.68 -100.88 3 4 2 57 461.218 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100258-1-O AF2 Neuropeptide Receptor (cluster #1 Of 1), Other Other 21 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100258 Z100258 AF2 Neuropeptide Receptor 21 0.38 Binding ≤ 1μM
Z100258 Z100258 AF2 Neuropeptide Receptor 21 0.38 Binding ≤ 10μM

Rings

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

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