UCSF

ZINC08577652

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 14th, 2007 11 No

Popular Name: 1-(3-Methylphenyl)-2-thiourea 1-(3-Methylphenyl)-2-thiourea

Find On: PubMed — Wikipedia — Google

CAS Numbers: 621-40-9 , [210-686-5] , [621-40-9]

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) 1.40 4.06 -12.45 3 2 0 38 166.249 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 110 - 112 Enamine Building Blocks
MP 110...112 Enamine Building Blocks
MP 117-119° Oakwood Chemical
MP 120-122° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 5000 0.67 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 5000 0.67 Functional ≤ 10μM

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

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