UCSF

ZINC28016764

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 23rd, 2009 45 No

Popular Name: (2R,3R)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]- (2R,3R)-2-[(3S,4S)-3-[[4-[5-[(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) 5.12 19.09 -125.92 2 8 1 85 621.818 13 ↓
Hi High (pH 8-9.5) 5.12 16.85 -48.1 1 8 0 84 620.81 13 ↓
Mid Mid (pH 6-8) 5.12 17.9 -87.14 1 8 0 84 620.81 13 ↓

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 3 0.27 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 2.6 0.27 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 2.6 0.27 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% )