UCSF

ZINC28523498

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 39 Yes

Popular Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(7-ethylimidazo[3,2-a]pyridin-3-yl)-1-piperidyl]methyl]-4-(3-fluo (2R)-3-cyclobutyl-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) 4.37 18.96 -57.42 2 6 1 66 533.712 9 ↓
Hi High (pH 8-9.5) 4.37 17.23 -43.96 1 6 0 65 532.704 9 ↓
Mid Mid (pH 6-8) 4.37 19.99 -152.78 3 6 2 68 534.72 9 ↓

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 0 0.00 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 0.35 0.34 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.35 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

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