UCSF

ZINC58564005

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 33 Yes

Popular Name: 5-(trifluoromethyl)-6-[8-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-3- 5-(trifluoromethyl)-6-[8-[[5-(tr…

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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) 3.87 9.65 -14.23 1 7 0 100 461.329 5 ↓
Lo Low (pH 4.5-6) 3.87 10.1 -36.85 2 7 1 102 462.337 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 15 0.33 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.