UCSF

ZINC03874030

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 22 Yes

Popular Name: (+)-Cinchonine, 98+%, cont. up to 3% quinidine/dihydroquinidine and 3% quinine/dihydroquinine (+)-Cinchonine, 98+%, cont. up t…

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CAS Numbers: 118-10-5 , 485-71-2

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) 3.03 -0.78 -43.76 2 3 1 37 295.406 3 ↓
Lo Low (pH 4.5-6) 3.03 -0.68 -90.69 3 3 2 38 296.414 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 253-258? Alfa-Aesar
Melting_Point 253-258° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 91 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 90.6 0.45 Functional ≤ 10μM

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