ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13672828

Analogs

1550857

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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	0.48	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.2	0.52	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.2	0.48	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2.2	0.47	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.2	0.52	Binding ≤ 10μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.2	0.48	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2.2	0.47	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)	5.57	14.63	-48.58	1	3	1	26	459.351	4	↓ MOL2 SDF SMILES Flexibase

13672830

Analogs

1550857

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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	0.48	Binding ≤ 10μM
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	560	0.34	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	580	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.2	0.52	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.8	0.47	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2.2	0.47	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.2	0.52	Binding ≤ 10μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1.8	0.47	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2.2	0.47	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)	5.57	14.27	-51.78	1	3	1	26	459.351	4	↓ MOL2 SDF SMILES Flexibase

13674193

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	7	0.42	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	83	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	34	0.39	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	10	0.41	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1200	0.31	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	10	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)	5.79	14.89	-49.8	1	3	1	26	473.378	4	↓ MOL2 SDF SMILES Flexibase

13674195

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	7	0.42	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	83	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	34	0.39	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	10	0.41	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1200	0.31	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	10	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)	5.79	14.93	-49.83	1	3	1	26	473.378	4	↓ MOL2 SDF SMILES Flexibase

13674197

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	2900	0.29	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	2900	0.29	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	9600	0.26	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)	5.82	14.89	-50.75	1	3	1	26	473.378	4	↓ MOL2 SDF SMILES Flexibase

13674199

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	2900	0.29	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9600	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	2900	0.29	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	9600	0.26	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)	5.82	14.91	-47.68	1	3	1	26	473.378	4	↓ MOL2 SDF SMILES Flexibase

13674201

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	1800	0.30	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	790	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	790	0.32	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1800	0.30	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	790	0.32	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)	5.84	14.9	-49.05	1	3	1	26	473.378	4	↓ MOL2 SDF SMILES Flexibase

13674203

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	1800	0.30	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	790	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	790	0.32	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	1800	0.30	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	790	0.32	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)	5.84	14.91	-48.36	1	3	1	26	473.378	4	↓ MOL2 SDF SMILES Flexibase

13675390

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	5000	0.26	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_HUMAN	P21554	Cannabinoid CB1 Receptor, Human	280	0.32	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	11.4815362	0.38	Binding ≤ 1μM
CNR1_HUMAN	P21554	Cannabinoid CB1 Receptor, Human	1258.92541	0.28	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	11.4815362	0.38	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)	5.51	15.24	-54.2	1	6	1	72	504.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	12.93	-10.73	0	6	0	71	503.34	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 221836
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 = 221836 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221836&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": "221836"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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