UCSF

ZINC49035422

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 29 Yes

Popular Name: N,N'-bis(4-carbamimidoylphenyl)heptanediamide N,N'-bis(4-carbamimidoylphenyl)h…

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) 0.75 4.34 -79.68 10 8 2 161 396.495 10 ↓

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 2370 0.27 Functional ≤ 10μM
Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 2 0.42 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 2 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50339 Z50339 Pneumocystis Carinii 2370 0.27 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 2 0.42 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 2 0.42 Functional ≤ 10μM

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