UCSF

ZINC27624998

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 35 No

Popular Name: 3-beta,16-beta-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide 3,16-diacetate; 5-beta-Bufa-20,22-dienolide, 14,15-beta-epoxy-3-beta,16-beta-dihydroxy-, 3,16-diacetate; Acetylcinobufagin; Bufa-20,22-dienolide, 3,16-dihydroxy-14,15-epoxy-, 3,16-diace 3-beta,16-beta-Dihydroxy-14,15-b…

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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) 4.29 13.54 -17.17 0 7 0 95 484.589 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 6440 0.21 Binding ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 1090 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1090 0.24 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 6440 0.21 Binding ≤ 10μM

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