UCSF

ZINC35406257

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2009 32 No

Popular Name: (4S,4aS,5S,5aS,6R,11aS,12R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4a (4S,4aS,5S,5aS,6R,11aS,12R,12aS)…

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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) -1.27 2.18 -57.15 7 10 0 186 446.456 2 ↓
Hi High (pH 8-9.5) -1.27 2.01 -117.97 5 10 -2 187 444.44 2 ↓
Hi High (pH 8-9.5) -1.27 1.01 -57.42 6 10 -1 184 445.448 2 ↓
Hi High (pH 8-9.5) -2.00 0.53 -16.86 7 10 0 182 446.456 1 ↓
Hi High (pH 8-9.5) -1.27 3.18 -99.64 6 10 -1 188 445.448 2 ↓
Mid Mid (pH 6-8) -1.27 1.44 -65.9 7 10 0 186 446.456 2 ↓

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 9200 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 9200 0.22 Functional ≤ 10μM

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