UCSF

ZINC40872314

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 35 Yes

Popular Name: 3-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-2-yl]propan-1-ol 3-[4-[4-(trifluoromethyl)anilino…

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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) 5.94 10.15 -14.34 2 5 0 71 492.423 8 ↓
Lo Low (pH 4.5-6) 5.94 10.7 -34.58 3 5 1 72 493.431 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 25 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 25 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Rings

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