UCSF

ZINC13580132

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 20 No

Popular Name: [1-(4-phenoxyphenyl)ethylideneamino]thiourea [1-(4-phenoxyphenyl)ethylideneam…

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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) 3.59 7.64 -17.27 3 4 0 62 285.372 4 ↓
Ref Reference (pH 7) 3.55 7.85 -12.77 3 4 0 60 285.372 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1998057925A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 10000 0.35 Binding ≤ 10μM
Q95PM0_TRYBR Q95PM0 Rhodesain, Trybr 8000 0.36 Binding ≤ 10μM

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

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