UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxy-cyclohexyl]-4-ethoxy-pyrrolidin-3-yl]amino]-2-o N-[2-[[(3S,4S)-1-[4-(1,3-benzodi…

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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 10 0.27 Binding ≤ 10μM
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.28 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) 3.68 7.12 -57.42 4 9 1 111 578.608 9 ↓
Mid Mid (pH 6-8) 3.68 4.7 -16.3 3 9 0 109 577.6 9 ↓

Analogs

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Popular Name: 6-[2-dimethylaminoethyl(methyl)amino]-N-[(3-isopropoxyphenyl)carbamoyl]-1,3-dimethyl-pyrazolo[3,4-b] 6-[2-dimethylaminoethyl(methyl)a…

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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 80 0.29 Functional ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.26 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) 2.73 10.64 -52.24 3 10 1 106 468.582 8 ↓
Hi High (pH 8-9.5) 2.73 8.1 -27.52 2 10 0 105 467.574 8 ↓

Parameters Provided:

annotation.name = CCR2_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CCR2\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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