UCSF

ZINC03875959

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 27 No

Popular Name: Digitoxigenin Digitoxigenin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 143-62-4 , [143-62-4]

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) 2.47 6.57 -10.93 2 4 0 67 374.521 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 253 TCI
biological_use Cardiotonic agent IBScreen Bioactives
PUBCHEM_PATENT_ID EP0013262A2; EP0013263A2; EP0027023A1; EP0071460A1; EP0078495A1; EP0104527A1; EP0184630A2; EP0251905A2; EP0251905B1; EP0270930A2; EP0270937A2; EP0270937B1; EP0297290A2; EP0297292A2; EP0318554A1; EP0318554B1; EP0320752A1; EP0320752B1; EP0339277A1; EP033927 IBM Patent Data
Patent Database Links EP1803461; WO2007130124 ChEBI
biological_source Isol. from Digitalis lanata, Pachycarpus schinzianus, Gongronema gazense and others ZereneX Building Blocks
mechanism Na-K-Atpase inhibitor IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT12A-1-E Potassium-transporting ATPase Alpha Chain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.37 Binding ≤ 10μM
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
Z100253-1-O Monoclonal Antibody (mAb) (cluster #1 Of 1), Other Other 880 0.31 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.32 Functional ≤ 10μM
Z80164-2-O HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other Other 1500 0.30 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 600 0.32 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 620 0.32 Functional ≤ 10μM
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 9610 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100253 Z100253 Monoclonal Antibody (mAb) 1000 0.31 Binding ≤ 1μM
AT12A_HUMAN P54707 Potassium-transporting ATPase Alpha Chain 2, Human 80 0.37 Binding ≤ 1μM
AT1A1_CANFA P50997 Sodium/potassium-transporting ATPase Alpha-1 Chain, Canine 500 0.33 Binding ≤ 1μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 250 0.34 Binding ≤ 1μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 250 0.34 Binding ≤ 1μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 250 0.34 Binding ≤ 1μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 250 0.34 Binding ≤ 1μM
AT1B1_CANFA P06583 Sodium/potassium-transporting ATPase Beta-1 Chain, Canine 63.0957344 0.37 Binding ≤ 1μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 250 0.34 Binding ≤ 1μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 250 0.34 Binding ≤ 1μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 250 0.34 Binding ≤ 1μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 500 0.33 Binding ≤ 1μM
Z100253 Z100253 Monoclonal Antibody (mAb) 1000 0.31 Binding ≤ 10μM
AT12A_HUMAN P54707 Potassium-transporting ATPase Alpha Chain 2, Human 80 0.37 Binding ≤ 10μM
AT1A1_CANFA P50997 Sodium/potassium-transporting ATPase Alpha-1 Chain, Canine 500 0.33 Binding ≤ 10μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 250 0.34 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 250 0.34 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 250 0.34 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 250 0.34 Binding ≤ 10μM
AT1B1_CANFA P06583 Sodium/potassium-transporting ATPase Beta-1 Chain, Canine 63.0957344 0.37 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 250 0.34 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 250 0.34 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 250 0.34 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 500 0.33 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 620 0.32 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 57 0.38 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 1500 0.30 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 9610 0.26 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 194.4 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Basigin interactions
Ion transport by P-type ATPases

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