UCSF

ZINC58540930

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 39 Yes

Popular Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-fluorophenyl)purin-6-yl]amino]phenyl]-(1-piperidyl)methanone [4-[[2-[(4-aminocyclohexyl)amino…

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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) 4.70 15.51 -57.5 5 9 1 116 529.644 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 179 0.24 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 414 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 169 0.24 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 230 0.24 Functional ≤ 10μM

Rings

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

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