UCSF

ZINC00754311

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 26 No

Popular Name: 3-[(7S)-7-(2,3-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-2-keto-6-methyl-pyran-4-olate 3-[(7S)-7-(2,3-dimethoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

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) 2.74 6.38 -49.02 0 6 -1 84 374.438 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 2660 0.30 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 3690 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 3690 0.29 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 2660 0.30 Functional ≤ 10μM

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

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