UCSF

ZINC36113905

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 47 No

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

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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) 4.84 19.34 -261.9 12 8 4 133 636.933 24 ↓
Mid Mid (pH 6-8) 4.84 17.99 -152.2 11 8 3 128 635.925 24 ↓

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 3600 0.16 Binding ≤ 10μM
Z50420-6-O Trypanosoma Brucei Brucei (cluster #6 Of 7), Other Other 2050 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 3600 0.16 Binding ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 2050 0.17 Functional ≤ 10μM

Rings

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

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