UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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 14 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 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.35 -51.23 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.38 -12.51 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 14 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 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.25 -48.67 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.21 -10.59 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 14 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 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.36 -49.83 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.36 -10.57 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 14 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 13.9 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 13.9 0.34 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) 2.79 9.34 -50.88 2 6 1 66 450.619 5 ↓
Hi High (pH 8-9.5) 2.79 8.23 -12.22 1 6 0 62 449.611 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 9 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 11.1 0.34 Binding ≤ 1μM
CCR2_HUMAN P41597 C-C Chemokine Receptor Type 2, Human 11.1 0.34 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) 2.48 8.79 -49.08 2 7 1 76 462.655 6 ↓
Hi High (pH 8-9.5) 2.48 7.58 -11.19 1 7 0 71 461.647 6 ↓

Parameters Provided:

ring.id = 466328
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 = 466328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=466328&filter.purchasability=annotated

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