UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3R,4R)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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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 38 0.34 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 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.93 -51.04 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.95 -12.62 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3R,4S)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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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 38 0.34 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 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.82 -48.48 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.78 -10.79 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3S,4R)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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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 38 0.34 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 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.94 -49.8 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.94 -10.73 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-3-[[(3S,4S)-3-fluorote [(1S,4S)-2-(cyclobutanecarbonyl)…

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 38 0.34 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 38.4 0.33 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 38.4 0.33 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) 2.05 8.91 -50.67 2 6 1 66 436.592 5 ↓
Hi High (pH 8-9.5) 2.05 7.81 -12.39 1 6 0 62 435.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-2-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-5-yl]-[(1S,3R)-1-isopropyl-3-[[(3S,4S [(1S,4S)-2-(cyclobutanecarbonyl)…

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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 12 0.35 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 11.7 0.35 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 11.7 0.35 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) 1.74 8.36 -48.96 2 7 1 76 448.628 6 ↓
Hi High (pH 8-9.5) 1.74 7.15 -11.47 1 7 0 71 447.62 6 ↓

Parameters Provided:

ring.id = 466324
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 = 466324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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