UCSF

ZINC53312507

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 37 Yes

Popular Name: (3R)-5-butyl-3-(cyclohexylmethyl)-9-[(5-methyl-2-phenyl-oxazol-4-yl)methyl]-2,5,9-triazaspiro[5.5]un (3R)-5-butyl-3-(cyclohexylmethyl…

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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) 5.36 11.43 -43.29 2 7 1 80 507.699 8 ↓
Hi High (pH 8-9.5) 5.36 9.19 -10.11 1 7 0 79 506.691 8 ↓

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 450 0.24 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 450 0.24 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.