ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13797991

Analogs

3931556

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	21	0.47	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.51	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	683	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	21	0.47	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	21	0.47	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	4.9	0.51	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	683	0.38	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)	3.55	6.72	-37.56	1	4	1	39	328.392	3	↓ MOL2 SDF SMILES Flexibase

13797994

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	71	0.44	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	791	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	10	0.49	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	10	0.49	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	71	0.44	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	791	0.37	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)	3.58	7.43	-40.66	1	4	1	39	328.392	3	↓ MOL2 SDF SMILES Flexibase

13798000

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	47	0.45	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	11	0.48	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2280	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	47	0.45	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	47	0.45	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	10.5	0.49	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	2280	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)	4.07	7.17	-37.1	1	4	1	39	344.847	3	↓ MOL2 SDF SMILES Flexibase

13798005

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	63	0.44	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1210	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	63	0.44	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	63	0.44	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1210	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)	4.09	7.18	-38.45	1	4	1	39	344.847	3	↓ MOL2 SDF SMILES Flexibase

13798014

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	92	0.41	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	110	0.41	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1480	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	92	0.41	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	92	0.41	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	110	0.41	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1480	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)	4.18	7.23	-38.35	1	4	1	39	362.837	3	↓ MOL2 SDF SMILES Flexibase

13798024

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	26	0.46	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.52	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	904	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	26	0.46	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	26	0.46	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	2.5	0.52	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	904	0.37	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)	4.09	9.1	-44.19	1	3	1	30	344.46	3	↓ MOL2 SDF SMILES Flexibase

13798029

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	20	0.47	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.51	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	83	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	20	0.47	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	20	0.47	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	4.5	0.51	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	83	0.43	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)	4.12	9.1	-42.87	1	3	1	30	344.46	3	↓ MOL2 SDF SMILES Flexibase

13798034

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	49	0.44	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	9	0.49	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	673	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	49	0.44	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	49	0.44	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	9	0.49	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	673	0.38	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)	4.61	9.54	-43.32	1	3	1	30	360.915	3	↓ MOL2 SDF SMILES Flexibase

13798040

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	242	0.40	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	107	0.42	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	242	0.40	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	242	0.40	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	107	0.42	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	80	0.43	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)	4.63	9.55	-42.28	1	3	1	30	360.915	3	↓ MOL2 SDF SMILES Flexibase

13798045

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	28	0.44	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	8	0.47	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1655	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	28	0.44	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	28	0.44	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	7.6	0.47	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	1655	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)	4.21	9.17	-42.13	1	3	1	30	362.45	3	↓ MOL2 SDF SMILES Flexibase

13798051

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	142	0.40	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	46	0.43	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	763	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	142	0.40	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	142	0.40	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	46	0.43	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	763	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)	4.72	9.61	-41.69	1	3	1	30	378.905	3	↓ MOL2 SDF SMILES Flexibase

13798056

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	788	0.36	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1810	0.33	Functional ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	528	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	788	0.36	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	788	0.36	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	1810	0.33	Functional ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	528	0.37	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)	5.24	10.04	-41.48	1	3	1	30	395.36	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228336
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 = 228336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228336&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": "228336"        

    });
</script>

ZINC 12

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