UCSF

ZINC66066477

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 27 No

Popular Name: (3R)-3-amino-3-(1-carbamimidoyl-4-piperidyl)-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidi (3R)-3-amino-3-(1-carbamimidoyl-…

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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) -1.99 -2.51 -109.53 10 12 1 206 382.449 5 ↓
Lo Low (pH 4.5-6) -2.17 -0.55 -110.5 11 12 2 199 383.457 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 180 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 180 0.35 Functional ≤ 10μM

Rings

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

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