UCSF

ZINC12403599

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 12th, 2008 19 No

Popular Name: 1-(4-biphenylyl)ethanone thiosemicarbazone 1-(4-biphenylyl)ethanone thiosem…

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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 8.41 -12.09 3 3 0 50 269.373 4 ↓

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 5000 0.39 Binding ≤ 10μM
Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q95PM0_TRYBR Q95PM0 Rhodesain, Trybr 90 0.52 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 5000 0.39 Binding ≤ 10μM
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 10000 0.37 Binding ≤ 10μM
Q95PM0_TRYBR Q95PM0 Rhodesain, Trybr 90 0.52 Binding ≤ 10μM

Rings

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