UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40954212
40954212

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Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3R)-tetrahydrofuran-3-yl]amino]c (1S,3S)-N-[[3,5-bis(trifluoromet…

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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 85 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 85 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 85 0.31 Binding ≤ 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) 4.61 8.78 -44.93 3 4 1 55 467.474 8 ↓
Hi High (pH 8-9.5) 4.61 7.8 -7.98 2 4 0 50 466.466 8 ↓

Analogs

40954212
40954212

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-isopropyl-3-[[(3S)-tetrahydrofuran-3-yl]amino]c (1S,3S)-N-[[3,5-bis(trifluoromet…

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 85 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 85 0.31 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 85 0.31 Binding ≤ 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) 4.61 8.6 -44.93 3 4 1 55 467.474 8 ↓
Hi High (pH 8-9.5) 4.61 7.76 -7.97 2 4 0 50 466.466 8 ↓

Parameters Provided:

ring.id = 168849
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 = 168849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168849&filter.purchasability=annotated

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