ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13676066

Analogs

38804334

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

13676068

Analogs

38804334

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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	2	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.1	0.42	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2	0.37	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.1	0.42	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	2	0.37	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)	6.19	13.59	-7.39	1	5	0	50	503.861	3	↓ MOL2 SDF SMILES Flexibase

13676070

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	0	0.00	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	0.3	0.42	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	0.65	0.40	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.3	0.42	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	0.65	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)	7.69	13.97	-6.84	1	4	0	47	488.846	3	↓ MOL2 SDF SMILES Flexibase

13676072

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

13676074

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

13676076

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

13676077

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	10	0.35	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	9.84	0.35	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	31.6	0.33	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	9.84	0.35	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	31.6	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.66	12.73	-8.92	1	5	0	50	489.834	3	↓ MOL2 SDF SMILES Flexibase

13676079

Analogs

38804334

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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	31	0.33	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	27	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	31.2	0.33	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	26.8	0.33	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	31.2	0.33	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	26.8	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.68	13.24	-8.6	1	5	0	50	489.834	3	↓ MOL2 SDF SMILES Flexibase

13676081

Analogs

38804334

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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	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.1	0.44	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	0.46	0.41	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	0.1	0.44	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	0.46	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)	5.45	13.35	-8.67	1	5	0	50	469.416	3	↓ MOL2 SDF SMILES Flexibase

13676083

Analogs

38804334

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

13676085

Analogs

38804334

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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	1685	0.26	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	18.1	0.35	Binding ≤ 1μM
CNR1_MOUSE	P47746	Cannabinoid CB1 Receptor, Mouse	1685	0.26	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	18.1	0.35	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)	5.03	12.68	-8.92	1	5	0	50	455.389	3	↓ MOL2 SDF SMILES Flexibase

62670036

Analogs

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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)	2.38	6.9	-41.77	3	4	1	49	269.372	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	5.59	-5.76	2	4	0	44	268.364	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.03	-91.04	4	4	2	50	270.38	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223111
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 = 223111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223111&filter.purchasability=annotated

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<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": "223111"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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