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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenyl-cyclohexyl)pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trif N-[2-[[(3S,4S)-4-ethoxy-1-(4-hyd…

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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 10 0.29 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 444 0.23 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 10 0.29 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 2.3 0.32 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 2.3 0.32 Binding ≤ 10μM
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 10 0.29 Binding ≤ 10μM
CCR2_MOUSE P51683 C-C Chemokine Receptor Type 2, Mouse 444 0.23 Functional ≤ 10μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 3 0.31 Functional ≤ 10μM

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) 3.79 8.7 -52.39 4 7 1 92 534.599 9 ↓
Mid Mid (pH 6-8) 3.79 7.03 -13.02 3 7 0 91 533.591 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

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

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 ↓

Parameters Provided:

ring.id = 369924
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 369924 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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