UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38804334
38804334

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Popular Name: chloro-(2,4-dichlorophenyl)-N-pyrrolidin-1-yl-BLAHcarboxamide chloro-(2,4-dichlorophenyl)-N-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 0.1 0.45 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 45 0.33 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 0.1 0.45 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 45 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) 5.18 12.36 -8.31 1 5 0 50 475.807 3 ↓

Analogs

38804334
38804334

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-dichlorophenyl)-methyl-N-pyrrolidin-1-yl-BLAHcarboxamide (2,4-dichlorophenyl)-methyl-N-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 386 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 0.11 0.45 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 386 0.29 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 0.11 0.45 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 386 0.29 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) 4.95 12.51 -9.1 1 5 0 50 455.389 3 ↓

Parameters Provided:

ring.id = 223110
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 = 223110 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223110&filter.purchasability=annotated

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