UCSF

ZINC49115045

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 24th, 2010 36 Yes

Popular Name: 4-(3-chlorophenyl)-6-[(R)-(4-chlorophenyl)-(3-ethylimidazol-4-yl)-(methylamino)methyl]-1-methyl-quin 4-(3-chlorophenyl)-6-[(R)-(4-chl…

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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) 6.68 15.12 -48.83 2 5 1 53 518.468 6 ↓
Hi High (pH 8-9.5) 6.68 14.61 -11.68 1 5 0 52 517.46 6 ↓
Lo Low (pH 4.5-6) 6.68 16.2 -124.62 3 5 2 58 519.476 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 100 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 100 0.27 Functional ≤ 10μM

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