UCSF

ZINC13474220

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 14 No

Popular Name: [1-(3-bromophenyl)ethylideneamino]thiourea [1-(3-bromophenyl)ethylideneamin…

Find On: PubMed — Wikipedia — Google

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) 2.62 5.4 -17.45 3 3 0 52 272.171 2 ↓

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 60 0.72 Binding ≤ 10μM
Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 50 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 200 0.67 Binding ≤ 1μM
Q95PM0_TRYBR Q95PM0 Rhodesain, Trybr 50 0.73 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 200 0.67 Binding ≤ 10μM
Q95PM0_TRYBR Q95PM0 Rhodesain, Trybr 50 0.73 Binding ≤ 10μM

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