ZINC 12

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ZINC Item

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62033312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[3-methoxypropyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[3-methoxypropyl…

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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)	1.52	8.52	-12.09	1	5	0	46	270.402	6	↓ MOL2 SDF SMILES Flexibase

36865133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl(pentyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl(pentyl)a…

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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)	3.21	11.01	-10.01	1	4	0	37	268.43	6	↓ MOL2 SDF SMILES Flexibase

36865145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl-[(2R)-2-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl-[(2R)-2-…

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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)	2.89	10.62	-9.82	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl-[(2S)-2-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl-[(2S)-2-…

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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)	2.89	10.78	-9.9	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[1-ethylpropyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[1-ethylpropyl(m…

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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)	3.01	11.23	-9.62	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[[(1R)-1,2-dimethylpropyl]-methyl-amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[[(1R)-1,2-dimet…

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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)	2.72	10.8	-9.38	1	4	0	37	268.43	4	↓ MOL2 SDF SMILES Flexibase

36865202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[[(1S)-1,2-dimethylpropyl]-methyl-amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[[(1S)-1,2-dimet…

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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)	2.72	10.9	-9.37	1	4	0	37	268.43	4	↓ MOL2 SDF SMILES Flexibase

36865275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl-[(1R)-1-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl-[(1R)-1-…

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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)	3.04	10.99	-9.5	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl-[(1S)-1-methylbutyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl-[(1S)-1-…

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)	3.04	10.99	-9.56	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-(dibutylamino)-1,2,4-triazole-3-thiol 4-cyclopentyl-5-(dibutylamino)-1…

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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)	4.14	12.92	-8.35	1	4	0	37	296.484	8	↓ MOL2 SDF SMILES Flexibase

36865356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-(diethylamino)-1,2,4-triazole-3-thiol 4-cyclopentyl-5-(diethylamino)-1…

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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)	2.02	9.85	-8.67	1	4	0	37	240.376	4	↓ MOL2 SDF SMILES Flexibase

36865419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-(dipropylamino)-1,2,4-triazole-3-thiol 4-cyclopentyl-5-(dipropylamino)-…

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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)	3.03	11.36	-8.28	1	4	0	37	268.43	6	↓ MOL2 SDF SMILES Flexibase

36865448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[butyl(methyl)amino]-4-cyclopentyl-1,2,4-triazole-3-thiol 5-[butyl(methyl)amino]-4-cyclope…

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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)	2.71	10.23	-10.01	1	4	0	37	254.403	5	↓ MOL2 SDF SMILES Flexibase

36865464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[butyl(ethyl)amino]-4-cyclopentyl-1,2,4-triazole-3-thiol 5-[butyl(ethyl)amino]-4-cyclopen…

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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)	3.08	11.39	-8.58	1	4	0	37	268.43	6	↓ MOL2 SDF SMILES Flexibase

36865480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[isopropyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[isopropyl(methy…

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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)	1.94	9.2	-9.46	1	4	0	37	240.376	3	↓ MOL2 SDF SMILES Flexibase

36865535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-(dimethylamino)-1,2,4-triazole-3-thiol 4-cyclopentyl-5-(dimethylamino)-…

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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)	1.27	7.97	-11.34	1	4	0	37	212.322	2	↓ MOL2 SDF SMILES Flexibase

36865649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[ethyl(propyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[ethyl(propyl)am…

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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)	2.52	10.61	-8.48	1	4	0	37	254.403	5	↓ MOL2 SDF SMILES Flexibase

36865661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl-[(1R)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl-[(1R)-1-…

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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)	2.48	10.22	-9.52	1	4	0	37	254.403	4	↓ MOL2 SDF SMILES Flexibase

36865662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl-[(1S)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl-[(1S)-1-…

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)	2.48	10.21	-9.54	1	4	0	37	254.403	4	↓ MOL2 SDF SMILES Flexibase

36865673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[ethyl(isobutyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[ethyl(isobutyl)…

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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)	2.77	11.12	-8.42	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[ethyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[ethyl(methyl)am…

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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)	1.64	8.7	-10.11	1	4	0	37	226.349	3	↓ MOL2 SDF SMILES Flexibase

36865697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[ethyl(isopropyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[ethyl(isopropyl…

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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)	2.32	9.9	-9.06	1	4	0	37	254.403	4	↓ MOL2 SDF SMILES Flexibase

36865715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[isobutyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[isobutyl(methyl…

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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)	2.39	10.14	-9.91	1	4	0	37	254.403	4	↓ MOL2 SDF SMILES Flexibase

36865727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[ethyl-[(1R)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[ethyl-[(1R)-1-m…

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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)	2.85	10.73	-9.26	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[ethyl-[(1S)-1-methylpropyl]amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[ethyl-[(1S)-1-m…

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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)	2.85	10.92	-9.11	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[isopropyl(propyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[isopropyl(propy…

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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)	2.82	10.46	-9.11	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

36865763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[methyl(propyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[methyl(propyl)a…

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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)	2.15	9.45	-9.98	1	4	0	37	240.376	4	↓ MOL2 SDF SMILES Flexibase

42457664

Analogs

12505178
21949092

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[isopentyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[isopentyl(methy…

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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)	2.92	10.74	-9.94	1	4	0	37	268.43	5	↓ MOL2 SDF SMILES Flexibase

42460018

Analogs

21950126

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyclopentyl-5-[2-methoxyethyl(methyl)amino]-1,2,4-triazole-3-thiol 4-cyclopentyl-5-[2-methoxyethyl(…

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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)	1.25	8.17	-12.2	1	5	0	46	256.375	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 14964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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