UCSF

ZINC26577808

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 27 No

Popular Name: Cladospironebisepoxide Cladospironebisepoxide

Find On: PubMed — Wikipedia — Google

CAS Number: 155866-40-3

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) 0.97 2.96 -27.02 2 7 0 101 366.325 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR1-1-E Thioredoxin Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
TRXR2-1-E Thioredoxin Reductase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
TRXR3-1-E Thioredoxin Reductase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1500 0.30 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 2000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1500 0.30 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 2000 0.30 Functional ≤ 10μM
TRXR1_HUMAN Q16881 Thioredoxin Reductase 1, Human 4500 0.28 Functional ≤ 10μM
TRXR2_HUMAN Q9NNW7 Thioredoxin Reductase 2, Human 4500 0.28 Functional ≤ 10μM
TRXR3_HUMAN Q86VQ6 Thioredoxin Reductase 3, Human 4500 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Detoxification of Reactive Oxygen Species
PPARA activates gene expression
Synthesis and interconversion of nucleotide di- and triphosphates

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