UCSF

ZINC28972446

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 26 No

Popular Name: N-hydroxy-4-[4-[4-(N-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]benzamidine N-hydroxy-4-[4-[4-(N-hydroxycarb…

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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) 0.52 2.38 -67.72 8 8 2 122 356.43 6 ↓
Mid Mid (pH 6-8) 0.52 1.3 -54.76 7 8 1 125 355.422 6 ↓
Mid Mid (pH 6-8) 0.26 2.71 -13.63 6 8 0 124 354.414 4 ↓

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 8320 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 8320 0.27 Functional ≤ 10μM

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