UCSF

ZINC36379992

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2009 20 No

Popular Name: 1-(4-chlorophenyl)-2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-ethanone hydrobromide 1-(4-chlorophenyl)-2-[2-imino-4,…

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CAS Number: 63208-80-0

Other Names:

MFCD00417894

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) -0.13 9.46 -31.72 2 3 1 47 307.826 3 ↓

Vendor Notes

Note Type Comments Provided By
mp 192 - 194 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 5370 0.37 Functional ≤ 10μM
Z80387-1-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other Other 190 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 5370 0.37 Functional ≤ 10μM
Z80387 Z80387 PC-12 (Adrenal Phaeochromacytoma Cells) 190 0.47 Functional ≤ 10μM

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