UCSF

ZINC64550054

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 35 Yes

Popular Name: N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethy N-[2-[[(3S,4S)-4-hydroxy-1-(4-ph…

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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) 3.84 8.39 -54.09 4 6 1 83 490.546 7 ↓
Hi High (pH 8-9.5) 3.84 6.63 -13.84 3 6 0 82 489.538 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 186 0.27 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 265 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 186 0.27 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.4 0.33 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.24 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 7.4 0.33 Binding ≤ 10μM
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 186 0.27 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.24 Binding ≤ 10μM
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 265 0.26 Functional ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 12 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
Chemokine receptors bind chemokines
G alpha (i) signalling events
Voltage gated Potassium channels

Rings

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

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