UCSF

ZINC03775146

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 27 Yes

Popular Name: Gusperimus Gusperimus

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104317-84-2 , 85468-01-5 , 98629-43-7 , [85468-01-5]

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) -2.16 -1.53 -165.74 13 10 3 186 390.553 18 ↓
Hi High (pH 8-9.5) -2.16 -1.91 -89.76 12 10 2 185 389.545 18 ↓
Hi High (pH 8-9.5) -2.16 -2.88 -88.87 12 10 2 182 389.545 18 ↓

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 148 0.35 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 81 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 81 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 148 0.35 Functional ≤ 10μM

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