ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13679570

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	255	0.29	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	691	0.27	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	6	0.36	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	25	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	255	0.29	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	691	0.27	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	255	0.29	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	691	0.27	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	5.96	0.36	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	25.4	0.33	Functional ≤ 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)	4.45	12.26	-18.54	1	8	0	96	474.348	5	↓ MOL2 SDF SMILES Flexibase

13679572

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	346	0.30	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	931	0.28	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	11	0.37	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	118	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	346	0.30	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	931	0.28	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	346	0.30	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	931	0.28	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	11.2	0.37	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	118	0.32	Functional ≤ 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)	3.97	9.74	-8.15	3	6	0	76	444.366	4	↓ MOL2 SDF SMILES Flexibase

13679580

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)	5.68	13.05	-7.81	1	5	0	50	477.823	5	↓ MOL2 SDF SMILES Flexibase

13794359

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	58	0.32	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	252	0.29	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	3	0.37	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	5	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	57.5	0.32	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	252	0.29	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	57.5	0.32	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	252	0.29	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	2.9	0.37	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	5.31	0.36	Functional ≤ 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)	4.50	12.56	-10.72	1	8	0	96	474.348	5	↓ MOL2 SDF SMILES Flexibase

13794362

Analogs

1545602
600885

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	82	0.33	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	958	0.28	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	3	0.40	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	43	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	81.5	0.33	Binding ≤ 1μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	958	0.28	Binding ≤ 1μM
CNR1_RAT	P20272	Cannabinoid CB1 Receptor, Rat	81.5	0.33	Binding ≤ 10μM
CNR2_MOUSE	P47936	Cannabinoid CB2 Receptor, Mouse	958	0.28	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	2.63	0.40	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	42.6	0.34	Functional ≤ 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)	3.62	9.77	-9.38	3	6	0	76	444.366	4	↓ MOL2 SDF SMILES Flexibase

40972525

Analogs

Draw Identity 99% 90% 80% 70%

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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)	5.01	12.08	-8.44	1	5	0	50	463.796	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224385
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 = 224385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224385&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": "224385"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results