UCSF

ZINC49793218

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 31 Yes

Popular Name: 1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]tria 1-(2-cyclopropylethyl)-6-(cyclop…

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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) 4.79 11.43 -9.9 0 7 0 83 431.418 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 290 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 290 0.30 Functional ≤ 10μM

Rings

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

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