UCSF

ZINC66136623

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 25 No

Popular Name: (3S)-3-amino-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]-4-(4-piperidyl)butanamid (3S)-3-amino-N-methyl-N-[(5S)-4-…

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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) -1.21 -2.86 -116.01 8 10 1 167 354.435 5 ↓
Lo Low (pH 4.5-6) -1.39 -0.9 -117.21 9 10 2 161 355.443 6 ↓

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 6600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 6600 0.29 Functional ≤ 10μM

Rings

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

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