UCSF

ZINC38141793

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 4th, 2010 25 No

Popular Name: 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-phenylphenyl)ethanone 2-(2-imino-4,5,6,7-tetrahydro-1,…

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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) 0.99 12.35 -31.84 2 3 1 47 349.479 4 ↓

Vendor Notes

Note Type Comments Provided By
mp 104 - 106 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2290 0.32 Functional ≤ 10μM
Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 770 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 2290 0.32 Functional ≤ 10μM
Z80387 Z80387 PC-12 (Adrenal Phaeochromacytoma Cells) 770 0.34 Functional ≤ 10μM

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

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