UCSF

ZINC14243046

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 32 No

Popular Name: [amino-(benzylsulfanylmethyl)-methoxy-dioxo-BLAHyl]methyl [amino-(benzylsulfanylmethyl)-me…

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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) 0.52 0.27 -13.51 4 9 0 145 456.524 8 ↓
Mid Mid (pH 6-8) 0.52 0.28 -14.43 4 9 0 145 456.524 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 2200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 2200 0.25 Functional ≤ 10μM

Rings

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

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