ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64548499

Analogs

Draw Identity 99% 90% 80% 70%

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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	1	0.43	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.23	0.43	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	5.25	0.40	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	7.02	0.39	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.23	0.43	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	5.25	0.40	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	7.02	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.84	11.3	-6.84	1	3	0	47	396.571	5	↓ MOL2 SDF SMILES Flexibase

64548634

Analogs

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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	2	0.42	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.76	0.42	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	0.97	0.44	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	3.34	0.41	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.76	0.42	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	0.97	0.44	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	3.34	0.41	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.10	12.01	-6.92	1	3	0	47	398.587	6	↓ MOL2 SDF SMILES Flexibase

64548782

Analogs

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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	5	0.39	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	4.96	0.39	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	1.6	0.41	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	3.02	0.40	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	4.96	0.39	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	1.6	0.41	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	3.02	0.40	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.94	12.81	-8.49	1	3	0	47	477.483	7	↓ MOL2 SDF SMILES Flexibase

64548838

Analogs

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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	13	0.39	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	14	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	13.1	0.39	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	13.9	0.39	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	13.1	0.39	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	13.9	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.93	11.25	-8.47	1	3	0	47	449.429	5	↓ MOL2 SDF SMILES Flexibase

64548970

Analogs

Draw Identity 99% 90% 80% 70%

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	1	0.43	Binding ≤ 10μM
CNR2-3-E	Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.03	0.43	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2.59	0.41	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	1.32	0.43	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.03	0.43	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2.59	0.41	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	1.32	0.43	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.43	12.03	-8.52	1	3	0	47	463.456	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 369270
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 = 369270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369270&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "369270"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

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Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results