UCSF

ZINC04215121

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 28 No

Popular Name: Bufalin Bufalin

Find On: PubMed — Wikipedia — Google

CAS Number: 465-21-4

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) 3.61 -0.24 -12.36 2 4 0 70 386.532 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0071460A1; EP0442744A2; EP0442744A3; EP0517918B1; EP0590272A2; EP0590272B1; EP0614662A1; EP0671924A1; EP0957891A1; US3687944; US4380624; US5252630; US5314932; US5656434; US5770376; US5854204; US5874423; US5985242; US6017949; US6037326; US6096543; WO1994 IBM Patent Data

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 640 0.31 Binding ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 730 0.31 Binding ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 28 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 730 0.31 Binding ≤ 1μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 640 0.31 Binding ≤ 1μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 730 0.31 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 640 0.31 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 28 0.38 Functional ≤ 10μM

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