UCSF

ZINC01531882

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 29 Yes

Popular Name: Schisandrin B Schisandrin B

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CAS Numbers: 61281-37-6 , 64121-95-5 , 82467-51-4 , [61281-37-6]

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) 5.00 8.45 -11.72 0 6 0 55 400.471 4 ↓

Vendor Notes

Note Type Comments Provided By
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 10μM
Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 2000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATR_HUMAN Q13535 Serine-protein Kinase ATR, Human 7200 0.25 Binding ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 2000 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
G2/M DNA damage checkpoint
Meiotic synapsis
Regulation of HSF1-mediated heat shock response
Regulation of the Fanconi anemia pathway

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