UCSF

ZINC08214530

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2006 39 No

Popular Name: convallatoxin convallatoxin

Find On: PubMed — Wikipedia — Google

CAS Number: 508-75-8

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) 0.11 -8.66 -21.72 5 10 0 162 550.645 4 ↓

Vendor Notes

Note Type Comments Provided By
Therapy cardiotonic SMDC MicroSource
PUBCHEM_PATENT_ID EP0442744A2; EP0442744A3; EP0475160B1; EP0712293A1; EP0737066A1; EP0740528A1; EP1021204A2; US3934975; US3951946; US3975373; US4054617; US4151176; US4182330; US5446070; US5469854; US5542935; US5580575; US5585112; US5656286; US5715824; US5719197; US5733572 IBM Patent Data
Patent Database Links WO2007130124 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 550 0.22 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 40 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 40 0.27 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 550 0.22 Functional ≤ 10μM

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