UCSF

ZINC04603414

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2005 12 No

Popular Name: 1-(2-Thienyl)ethanone thiosemicarbazone 1-(2-Thienyl)ethanone thiosemica…

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CAS Numbers: , 5351-71-3 , [5351-71-3]

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) 1.70 4.12 -10 3 3 0 50 199.304 3 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-3-O B16 (Melanoma Cells) (cluster #3 Of 7), Other Other 6100 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 6100 0.61 Functional ≤ 10μM

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