UCSF

ZINC04097723

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 34 No

Popular Name: Pristimerin Pristimerin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1258-84-0 , [1258-84-0]

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) 5.67 12.78 -16.52 1 4 0 64 464.646 2 ↓
Ref Reference (pH 7) 6.18 10.75 -10.5 2 4 0 67 464.646 2 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antineoplastic, antiinflammatory SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 200 0.28 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 400 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 200 0.28 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 400 0.26 Functional ≤ 10μM

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