UCSF

ZINC06296208

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 18th, 2006 15 No

Popular Name: 4-Ethyl-1-(1-(2-pyridyl)ethylidene)-3-thiosemicarbazide; BRN 1533231; Ketone, methyl 2-pyridyl, 4-ethyl-3-thiosemicarbazide; LS-87317; Semicarbazide, 4-ethyl-1-(1-(2-pyridyl)ethylidene)-3-thio- 4-Ethyl-1-(1-(2-pyridyl)ethylide…

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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) 1.38 5.25 -10.43 2 4 0 49 222.317 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80491-3-O SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other Other 2 0.81 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 2 0.81 Functional ≤ 10μM

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