ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13676003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CB-25 CB-25

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1-3-E	Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_HUMAN	P21554	Cannabinoid CB1 Receptor, Human	5.2	0.40	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	13	0.38	Binding ≤ 1μM
CNR1_HUMAN	P21554	Cannabinoid CB1 Receptor, Human	5.2	0.40	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	13	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)	7.36	11.96	-10.7	2	4	0	59	403.607	17	↓ MOL2 SDF SMILES Flexibase

13676020

Analogs

40949822
40951787

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5400	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	5400	0.31	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)	5.04	8.17	-11.43	2	4	0	59	333.472	13	↓ MOL2 SDF SMILES Flexibase

13676038

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
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	350	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	350	0.30	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	350	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)	8.29	12.8	-10.78	2	4	0	59	417.634	18	↓ MOL2 SDF SMILES Flexibase

13676056

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
CNR1-3-E	Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic	Eukaryotes	210	0.31	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	30	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1_HUMAN	P21554	Cannabinoid CB1 Receptor, Human	210	0.31	Binding ≤ 1μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	30	0.35	Binding ≤ 1μM
CNR1_HUMAN	P21554	Cannabinoid CB1 Receptor, Human	210	0.31	Binding ≤ 10μM
CNR2_HUMAN	P34972	Cannabinoid CB2 Receptor, Human	30	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)	7.87	12.8	-10.72	2	4	0	59	417.634	18	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223093
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 = 223093 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223093&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": "223093"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

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