UCSF

ZINC49112810

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 24th, 2010 36 Yes

Popular Name: N-[(1S)-3-[(3aR,6aS)-2-(4-fluoro-2,6-dimethyl-benzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5 N-[(1S)-3-[(3aR,6aS)-2-(4-fluoro…

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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) 4.15 14.98 -59.79 2 5 1 54 492.659 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.32 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 6 0.32 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 6 0.32 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 3 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Binding and entry of HIV virion
Chemokine receptors bind chemokines
G alpha (i) signalling events

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