UCSF

ZINC36478555

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2009 30 Yes

Popular Name: 3-(4-tert-butylphenyl)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide 3-(4-tert-butylphenyl)-N-[[3-eth…

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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) 3.86 8.63 -45.97 1 5 -1 77 429.537 8 ↓
Mid Mid (pH 6-8) 3.86 8.54 -16.31 2 5 0 75 430.545 8 ↓

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 170 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 170 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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