UCSF

ZINC58568543

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 33 No

Popular Name: N'-(5-bromo-2-cyano-pyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohy N'-(5-bromo-2-cyano-pyrimidin-4-…

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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) 3.51 11.56 -45.3 2 8 1 90 515.48 8 ↓
Hi High (pH 8-9.5) 3.51 9.18 -9.34 1 8 0 88 514.472 8 ↓

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 1500 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1500 0.25 Functional ≤ 10μM

Rings

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

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