UCSF

ZINC64549958

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 38 No

Popular Name: 2-(1-piperidyl)-7-[3-(trifluoromethyl)-2-pyridyl]-N-[5-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahyd 2-(1-piperidyl)-7-[3-(trifluorom…

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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) 6.28 17.41 -11.51 1 7 0 70 537.512 6 ↓
Mid Mid (pH 6-8) 6.28 16.36 -26.76 2 7 1 71 538.52 6 ↓
Mid Mid (pH 6-8) 6.28 17.7 -29.91 2 7 1 71 538.52 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 43 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 43 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Rings

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

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