UCSF
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Analogs

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Popular Name: chloro-(2,4-dichlorophenyl)-N-phenyl-BLAHcarboxamide chloro-(2,4-dichlorophenyl)-N-ph…

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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 4 0.37 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 4.35 0.37 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 1.45 0.39 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 4.35 0.37 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 1.45 0.39 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) 7.48 14.2 -7.73 1 4 0 47 482.798 3 ↓

Analogs

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Popular Name: chloro-(2,4-dichlorophenyl)-N-(p-tolyl)BLAHcarboxamide chloro-(2,4-dichlorophenyl)-N-(p…

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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 6 0.35 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 65 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 5.74 0.35 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 65 0.30 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 5.74 0.35 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 65 0.30 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) 7.93 14.82 -7.81 1 4 0 47 496.825 3 ↓

Analogs

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Popular Name: chloro-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)BLAHcarboxamide chloro-(2,4-dichlorophenyl)-N-(4…

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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 43 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 0.1 0.41 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 43.3 0.30 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 0.1 0.41 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 43.3 0.30 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) 7.54 13.43 -8.26 1 5 0 56 512.824 4 ↓

Parameters Provided:

ring.id = 223118
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 = 223118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223118&filter.purchasability=annotated

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