ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69989074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(1-isopr…

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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)	3.83	9.85	-9.1	0	3	0	35	276.424	4	↓ MOL2 SDF SMILES Flexibase

69989075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(1-isopr…

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)	3.83	9.2	-11.15	0	3	0	35	276.424	4	↓ MOL2 SDF SMILES Flexibase

69989077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(1-isopr…

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)	3.83	9.38	-10.44	0	3	0	35	276.424	4	↓ MOL2 SDF SMILES Flexibase

69989079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(1-isopropylpyrazol-3-yl)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(1-isopr…

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)	3.83	9.33	-7.7	0	3	0	35	276.424	4	↓ MOL2 SDF SMILES Flexibase

69996290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[1-(1-ethylpr…

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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)	4.19	10.43	-8.96	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[1-(1-ethylpr…

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)	4.19	9.97	-10.26	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[1-(1-ethylpr…

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)	4.19	9.77	-10.91	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[1-(1-ethylpr…

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)	4.19	9.91	-7.39	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[1-(1-ethylpropyl)pyr…

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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)	4.75	11.42	-8.49	0	3	0	35	290.451	7	↓ MOL2 SDF SMILES Flexibase

69996311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[1-(1-ethylpropyl)pyr…

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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)	4.75	10.95	-9.42	0	3	0	35	290.451	7	↓ MOL2 SDF SMILES Flexibase

69996312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[1-(1-ethylpropyl)pyr…

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)	4.75	10.76	-10.38	0	3	0	35	290.451	7	↓ MOL2 SDF SMILES Flexibase

69996313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[1-(1-ethylpropyl)pyr…

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)	4.75	10.9	-7.26	0	3	0	35	290.451	7	↓ MOL2 SDF SMILES Flexibase

69996322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[1-[(1S)-1-methylprop…

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)	4.25	10.46	-9.32	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[1-[(1S)-1-methylprop…

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)	4.25	10	-10.41	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[1-[(1S)-1-methylprop…

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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)	4.25	9.81	-11.15	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[1-[(1S)-1-methylprop…

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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)	4.25	9.95	-7.62	0	3	0	35	276.424	6	↓ MOL2 SDF SMILES Flexibase

69996329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[1-[(1R)…

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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)	4.33	10.48	-9	0	3	0	35	290.451	5	↓ MOL2 SDF SMILES Flexibase

69996331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[1-[(1S)…

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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)	4.33	10.46	-9.12	0	3	0	35	290.451	5	↓ MOL2 SDF SMILES Flexibase

69996332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[1-[(1R)…

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)	4.33	9.82	-11.22	0	3	0	35	290.451	5	↓ MOL2 SDF SMILES Flexibase

69996334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[1-[(1S)…

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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)	4.33	9.8	-10.97	0	3	0	35	290.451	5	↓ MOL2 SDF SMILES Flexibase

69996336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-isopropyl-cyclohexanone (2S,4R)-2-[[1-(1-ethylpropyl)pyr…

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)	5.01	10.91	-8.88	0	3	0	35	290.451	6	↓ MOL2 SDF SMILES Flexibase

69996337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-isopropyl-cyclohexanone (2R,4R)-2-[[1-(1-ethylpropyl)pyr…

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)	5.01	10.26	-10.8	0	3	0	35	290.451	6	↓ MOL2 SDF SMILES Flexibase

69996339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-isopropyl-cyclohexanone (2S,4S)-2-[[1-(1-ethylpropyl)pyr…

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)	5.01	10.45	-10.2	0	3	0	35	290.451	6	↓ MOL2 SDF SMILES Flexibase

69996341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-isopropyl-cyclohexanone (2R,4S)-2-[[1-(1-ethylpropyl)pyr…

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)	5.01	10.39	-7.32	0	3	0	35	290.451	6	↓ MOL2 SDF SMILES Flexibase

69996350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-isopropyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2S,4R)-4-isopropyl-2-[[1-[(1R)-…

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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)	4.51	10.2	-9.09	0	3	0	35	276.424	5	↓ MOL2 SDF SMILES Flexibase

69996351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-isopropyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2S,4R)-4-isopropyl-2-[[1-[(1S)-…

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)	4.51	10.18	-9.22	0	3	0	35	276.424	5	↓ MOL2 SDF SMILES Flexibase

69996353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-isopropyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2R,4R)-4-isopropyl-2-[[1-[(1R)-…

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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)	4.51	9.54	-11.23	0	3	0	35	276.424	5	↓ MOL2 SDF SMILES Flexibase

69996354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-isopropyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cyclohexanone (2R,4R)-4-isopropyl-2-[[1-[(1S)-…

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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)	4.51	9.52	-11	0	3	0	35	276.424	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513102
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 = 513102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513102&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": "513102"        

    });
</script>

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