UCSF

ZINC56877049

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 28 No

Popular Name: 5-methyl-1-[(2S,5S)-5-[[(3S)-8-methyl-3-oxo-2,4-dioxa-3$l^{5}-phosphabicyclo[4.4.0]deca-1(6),7,9-tri 5-methyl-1-[(2S,5S)-5-[[(3S)-8-m…

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Annotations

Vendors

    None

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) 1.25 6.3 -18.58 1 9 0 109 406.331 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 460 0.32 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 460 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 4600 0.27 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 460 0.32 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 1250 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

Rings

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

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