UCSF

ZINC66074082

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 42 No

Popular Name: 4-[4-[[(3R)-5-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4-dioxo-2,5,9-triazaspiro[5.5]undecan-9-yl]m 4-[4-[[(3R)-5-butyl-3-[(S)-cyclo…

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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) 5.25 12.67 -77.26 3 9 0 123 577.722 10 ↓
Hi High (pH 8-9.5) 5.25 10.41 -49.93 2 9 -1 122 576.714 10 ↓

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 1), Eukaryotic Eukaryotes 44 0.25 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 181.970086 0.22 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

Rings

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

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