UCSF

ZINC66066149

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 26 No

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

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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) -2.09 -3.3 -117.28 11 12 1 214 370.438 9 ↓
Lo Low (pH 4.5-6) -2.27 -1.32 -117.3 12 12 2 208 371.446 10 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000012484A1 IBM Patent Data

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 1800 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 1800 0.31 Functional ≤ 10μM

Rings

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

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