UCSF

ZINC52603744

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2010 35 Yes

Popular Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]ace (2R)-2-cyclohexyl-2-[(3S,4S)-3-[…

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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) 5.37 16.91 -35.43 1 4 0 48 478.652 7 ↓
Mid Mid (pH 6-8) 5.37 17.08 -58.79 1 4 0 48 478.652 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 4 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 3.9994475 0.34 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 3.9994475 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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