UCSF

ZINC36113908

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 48 No

Popular Name: 1-(2,2-diphenylethyl)-3-[3-[4-[3-[[N-(2,2-diphenylethyl)carbamimidoyl]amino]propylamino]butylamino]p 1-(2,2-diphenylethyl)-3-[3-[4-[3…

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) 5.12 20.13 -250.04 12 8 4 133 650.96 25 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-2-E Trypanothione Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 4560 0.16 Binding ≤ 10μM
Z50420-6-O Trypanosoma Brucei Brucei (cluster #6 Of 7), Other Other 3350 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 4560 0.16 Binding ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 3350 0.16 Functional ≤ 10μM

Rings

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

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