UCSF

ZINC33818093

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 20th, 2009 17 No

Popular Name: (3-phenoxyphenyl)thiourea (3-phenoxyphenyl)thiourea

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CAS Number: 76839-22-0

Other Names:

MFCD16248006

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) 2.71 6.3 -16.74 3 3 0 47 244.319 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 119 - 121 Enamine Building Blocks
MP 119...121 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 494 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 490 0.52 Functional ≤ 10μM

Rings

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

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