UCSF

ZINC66073871

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 35 Yes

Popular Name: [(1S,3R)-3-[[(3S,4S)-3-ethyltetrahydropyran-4-yl]amino]-1-isopropyl-cyclopentyl]-[4-[3-(trifluoromet [(1S,3R)-3-[[(3S,4S)-3-ethyltetr…

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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) 5.11 11.66 -55.24 2 5 1 49 496.638 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.31 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.6 0.33 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 18 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 4.6 0.33 Binding ≤ 10μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 18 0.31 Binding ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 2.3 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
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.