UCSF

ZINC66073833

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 28 No

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

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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) -1.68 -2.61 -108.22 10 11 1 202 389.44 6 ↓
Hi High (pH 8-9.5) -1.68 -2.89 -73.36 9 11 0 201 388.432 6 ↓
Lo Low (pH 4.5-6) -1.86 -0.65 -108.55 11 11 2 196 390.448 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 510 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 510 0.31 Functional ≤ 10μM

Rings

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

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