UCSF

ZINC01693407

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 13 Yes

Popular Name: N1,N1-Dibutylpropane-1,3-diamine N1,N1-Dibutylpropane-1,3-diamine

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CAS Numbers: 102-83-0 , 83949-42-2 , [102-83-0]

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) 2.29 -0.56 -103.64 4 2 2 32 188.359 9 ↓

Vendor Notes

Note Type Comments Provided By
BP 125 / 21 TCI
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 6330 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 6330 0.56 Functional ≤ 10μM

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