UCSF

ZINC64549658

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 40 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) 5.61 16.41 -52.52 1 9 -1 107 555.581 7 ↓
Lo Low (pH 4.5-6) 5.61 16.73 -62.52 2 9 0 108 556.589 7 ↓

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 4), Eukaryotic Eukaryotes 230 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 230 0.23 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.