UCSF

ZINC49034819

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 31 Yes

Popular Name: N,N'-bis(4-carbamimidoylphenyl)nonanediamide N,N'-bis(4-carbamimidoylphenyl)n…

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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) 1.76 5.9 -78.69 10 8 2 161 424.549 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 2440 0.25 Functional ≤ 10μM
Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 400 0.29 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 240 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 2870 0.25 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50339 Z50339 Pneumocystis Carinii 2440 0.25 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 400 0.29 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 240 0.30 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2870 0.25 ADME/T ≤ 10μM

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