ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52424999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-(azocan-1-ylmethyl)te…

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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)	1.43	5.1	-92.27	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

52425000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5R)-5-(azocan-1-ylmethyl)te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.43	5.18	-92.78	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

52425001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2S,5S)-5-(azocan-1-ylmethyl)te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.43	5.11	-92.41	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

52425002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2S,5R)-5-(azocan-1-ylmethyl)te…

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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)	1.43	5.06	-92.46	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

52425060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5R)-5-(azocan-1-ylmethyl)…

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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)	2.41	7.3	-89.42	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

52425062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5R)-5-(azocan-1-ylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.41	7.38	-90.51	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

52425063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5S)-5-(azocan-1-ylmethyl)…

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Activity (Go SEA)

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)	2.41	7.24	-86.63	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

52425065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5S)-5-(azocan-1-ylmethyl)…

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Activity (Go SEA)

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)	2.41	6.92	-87.96	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

52425067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-(azocan-1-ylmethyl…

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Activity (Go SEA)

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)	2.43	8.16	-89.2	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52425069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-(azocan-1-ylmethyl…

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Activity (Go SEA)

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)	2.43	8.23	-90.07	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52425071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.43	7.81	-87.6	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52425072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.43	7.77	-87.67	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52425074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.94	8.91	-90.9	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52425076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.94	8.98	-91.87	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52425078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.94	8.57	-89.18	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52425080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.94	8.52	-89.21	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52425081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.08	8.68	-88.74	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

52425083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.08	8.77	-89.57	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

52425085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.08	8.34	-87.09	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

52425087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.08	8.3	-86.95	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

52425094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2S,5R)-5-(azocan-1-ylmethyl…

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Activity (Go SEA)

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)	3.59	9.11	-87.77	3	3	2	30	284.488	5	↓ MOL2 SDF SMILES Flexibase

52425095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2R,5R)-5-(azocan-1-ylmethyl…

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Activity (Go SEA)

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)	3.59	9.19	-88.9	3	3	2	30	284.488	5	↓ MOL2 SDF SMILES Flexibase

52425097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2S,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.59	8.77	-86.23	3	3	2	30	284.488	5	↓ MOL2 SDF SMILES Flexibase

52425099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2R,5S)-5-(azocan-1-ylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.59	8.99	-85.19	3	3	2	30	284.488	5	↓ MOL2 SDF SMILES Flexibase

52425101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2S,5R)-5-(azocan-1-ylmethyl…

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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)	3.18	9.59	-91.39	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52425102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2R,5R)-5-(azocan-1-ylmethyl…

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Activity (Go SEA)

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)	3.18	9.67	-92.51	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52425104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2S,5S)-5-(azocan-1-ylmethyl…

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Activity (Go SEA)

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)	3.18	9.26	-89.65	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

52425106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(azocan-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2R,5S)-5-(azocan-1-ylmethyl…

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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)	3.18	9.2	-89.86	3	3	2	30	284.488	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230839
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 = 230839 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230839&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": "230839"        

    });
</script>

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