UCSF

ZINC45496804

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 31st, 2010 33 No

Popular Name: (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylene-3,4,5,6,6a,7,8,8a,11,12,1 (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-…

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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) 7.95 15.8 -50.98 0 2 -1 40 451.715 1 ↓
Lo Low (pH 4.5-6) 7.95 13.83 -4.05 1 2 0 37 452.723 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 2850 0.24 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 2530 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 2850 0.24 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 2530 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Growth hormone receptor signaling
Integrin alphaIIb beta3 signaling
Regulation of IFNA signaling
Regulation of IFNG signaling

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