UCSF

ZINC30726840

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 1st, 2009 45 No

Popular Name: Berbamine Berbamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 478-61-5 , 6078-17-7 , [478-61-5]

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) 6.24 10.7 -16.43 1 8 0 73 608.735 3 ↓
Hi High (pH 8-9.5) 6.24 11.63 -62.9 0 8 -1 76 607.727 3 ↓
Lo Low (pH 4.5-6) 6.24 13.37 -56.41 2 8 1 74 609.743 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0108147A1; EP0575496A1; EP0575496B1; EP0580790A1; EP0872903A1; EP0931544A2; US4757124; US4758639; US5025020; US5607693; US5627195; US6096144; US6123943; US6124315; WO1983003970A1; WO1992018131A1; WO1996032108A1; WO2000046383A2; WO2000063418A1 IBM Patent Data

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 313 0.20 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 8930 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 8930 0.16 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 128 0.21 Functional ≤ 10μM

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