UCSF

ZINC49933162

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2010 50 No

Popular Name: 12-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a 12-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6…

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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) 5.26 17.53 -59.21 2 13 -1 203 707.834 23 ↓
Lo Low (pH 4.5-6) 5.26 15.49 -21.31 3 13 0 200 708.842 23 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT2A1-1-E Sarcoplasmic/endoplasmic Reticulum Calcium ATP-ase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AT2A1_HUMAN O14983 Sarcoplasmic/endoplasmic Reticulum Calcium ATPase 1, Human 2.08 0.24 Binding ≤ 1μM
AT2A1_HUMAN O14983 Sarcoplasmic/endoplasmic Reticulum Calcium ATPase 1, Human 2.08 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ion transport by P-type ATPases
Pre-NOTCH Processing in Golgi
Reduction of cytosolic Ca++ levels

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