UCSF

ZINC13834864

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 34 No

Popular Name: (4aS,6aR,6bS,8aR,12aS,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b- (4aS,6aR,6bS,8aR,12aS,14aR,14bR)…

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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) 5.42 13.23 -52.02 0 4 -1 74 465.654 1 ↓
Lo Low (pH 4.5-6) 5.42 11.27 -15.96 1 4 0 71 466.662 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 200 0.28 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 200 0.28 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 200 0.28 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 170 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)

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