UCSF

ZINC13655939

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 13 No

Popular Name: [(E)-(1-phenylethylidene)amino]thiourea [(E)-(1-phenylethylidene)amino]t…

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CAS Numbers: 132121-93-8 , 2302-93-4

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) 1.80 4.99 -10.58 3 3 0 50 193.275 3 ↓
Ref Reference (pH 7) 1.84 4.79 -15.52 3 3 0 52 193.275 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 114 - 116 Enamine Building Blocks
MP 114...116 Enamine Building Blocks
melting_point 125 - 126 KeyOrganics
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
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 2300 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 2300 0.61 Functional ≤ 10μM

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

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