UCSF

ZINC03875035

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 10 No

Popular Name: Sulforaphane Sulforaphane

Find On: PubMed — Wikipedia — Google

CAS Numbers: 142825-10-3 , 155320-20-0 , 4478-93-7 , [142825-10-3] , [4478-93-7]

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) 1.15 2.03 -12.17 0 2 0 29 177.294 5 ↓

Vendor Notes

Note Type Comments Provided By
Patent Database Links EP1803468; US2007264248; US2008176942; WO2007131767; WO2007131973 ChEBI
UniProt Database Links NF2L2_BOVIN; NF2L2_HUMAN; NF2L2_MOUSE; NF2L2_RAT; PSB5_HUMAN ChEBI
Patent Database Links WO2007131767 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-3-O DU-145 (Prostate Carcinoma) (cluster #3 Of 9), Other Other 10000 0.70 Functional ≤ 10μM
Z81020-8-O HepG2 (Hepatoblastoma Cells) (cluster #8 Of 8), Other Other 4000 0.76 Functional ≤ 10μM
Z81072-9-O Jurkat (Acute Leukemic T-cells) (cluster #9 Of 10), Other Other 3800 0.76 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80125 Z80125 DU-145 (Prostate Carcinoma) 10000 0.70 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4000 0.76 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3800 0.76 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.