UCSF

ZINC26145914

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 40 No

Popular Name: N-[3-[4-[3-(BLAHylamino)propyl]piperazin-1-yl]propyl]BLAHamine N-[3-[4-[3-(BLAHylamino)propyl]p…

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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) 3.58 13.65 -63.95 3 10 1 92 535.68 10 ↓
Hi High (pH 8-9.5) 3.58 11.34 -23.01 2 10 0 91 534.672 10 ↓

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 1090 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1090 0.21 Functional ≤ 10μM

Rings

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

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