UCSF

ZINC07655239

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 9th, 2006 21 No

Popular Name: N-(5-isoquinolyl)-3-phenyl-prop-2-enamide N-(5-isoquinolyl)-3-phenyl-prop-…

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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) 3.53 0.19 -10.39 1 3 0 41 274.323 3 ↓

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 3), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 400 0.43 Binding ≤ 1μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 400 0.43 Binding ≤ 10μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 1500 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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

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