UCSF

ZINC64548704

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 39 No

Popular Name: 2-methyl-2-[4-[[2-morpholino-7-[3-(trifluoromethyl)-2-pyridyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azep 2-methyl-2-[4-[[2-morpholino-7-[…

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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) 6.15 16.08 -13.1 1 8 0 90 537.59 6 ↓
Lo Low (pH 4.5-6) 6.15 16.41 -34.54 2 8 1 91 538.598 6 ↓

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 37 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 37 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.