UCSF

ZINC66136624

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 29 No

Popular Name: (3S)-3-amino-N-methyl-4-[1-[(Z)-N'-methylcarbamimidoyl]-4-piperidyl]-N-[(5R)-4-oxo-2-ureido-5,6-dihy (3S)-3-amino-N-methyl-4-[1-[(Z)-…

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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) -1.29 -1.82 -112.83 9 12 1 194 410.503 6 ↓
Lo Low (pH 4.5-6) -1.48 0.26 -113.99 10 12 2 188 411.511 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 3600 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 3600 0.26 Functional ≤ 10μM

Rings

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

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