ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

14016732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-methoxyphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	3.16	10.02	-21.1	2	8	0	103	428.485	14	↓ MOL2 SDF SMILES Flexibase

14016735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.16	11.84	-19.84	2	7	0	94	446.931	13	↓ MOL2 SDF SMILES Flexibase

14016739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.53	12.41	-19.9	2	7	0	94	460.958	13	↓ MOL2 SDF SMILES Flexibase

14016746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-[2-(1-methylethyl)phenoxy]acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.09	12.71	-19.69	2	7	0	94	440.54	14	↓ MOL2 SDF SMILES Flexibase

14016749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2,4-dimethylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	3.93	12.12	-19.7	2	7	0	94	426.513	13	↓ MOL2 SDF SMILES Flexibase

14016752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(3,5-dimethylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	3.93	12.07	-20.02	2	7	0	94	426.513	13	↓ MOL2 SDF SMILES Flexibase

14016756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-[4-(1-methylethyl)phenoxy]acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	4.62	12.68	-19.46	2	7	0	94	440.54	14	↓ MOL2 SDF SMILES Flexibase

14016759

Analogs

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Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2,6-dimethylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	3.90	12.21	-18.96	2	7	0	94	426.513	13	↓ MOL2 SDF SMILES Flexibase

14016773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-(2-phenoxyacetyl)hydrazide pentanedioic acid, mono(3-phenyl…

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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)	3.10	10.74	-19.94	2	7	0	94	398.459	13	↓ MOL2 SDF SMILES Flexibase

14016801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2,4-dichlorophenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.39	11.79	-21.23	2	7	0	94	467.349	13	↓ MOL2 SDF SMILES Flexibase

14016807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-chlorophenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	3.78	11.26	-19.75	2	7	0	94	432.904	13	↓ MOL2 SDF SMILES Flexibase

14016837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	3.50	11.46	-19.78	2	7	0	94	412.486	13	↓ MOL2 SDF SMILES Flexibase

14016839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	3.55	11.42	-19.89	2	7	0	94	412.486	13	↓ MOL2 SDF SMILES Flexibase

14016842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(3-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	3.53	11.41	-20.13	2	7	0	94	412.486	13	↓ MOL2 SDF SMILES Flexibase

14016845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-chloro-2-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	4.16	11.96	-19.65	2	7	0	94	446.931	13	↓ MOL2 SDF SMILES Flexibase

14016854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2,4-dichlorophenoxy)-1-oxopropyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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	12.36	-20.12	2	7	0	94	481.376	13	↓ MOL2 SDF SMILES Flexibase

14016857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2,4-dichlorophenoxy)-1-oxopropyl]hydrazide pentanedioic acid, mono(3-phenyl…

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	12.36	-20.12	2	7	0	94	481.376	13	↓ MOL2 SDF SMILES Flexibase

14016881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	4.29	12.05	-21.3	2	7	0	94	491.382	13	↓ MOL2 SDF SMILES Flexibase

14016884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-bromophenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	3.91	11.36	-19.68	2	7	0	94	477.355	13	↓ MOL2 SDF SMILES Flexibase

14016886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2-methoxyphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	2.72	10.5	-23.19	2	8	0	103	428.485	14	↓ MOL2 SDF SMILES Flexibase

14016890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	4.29	11.93	-19.81	2	7	0	94	491.382	13	↓ MOL2 SDF SMILES Flexibase

14016899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.52	13.37	-19.59	2	7	0	94	454.567	14	↓ MOL2 SDF SMILES Flexibase

14016908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2-chlorophenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	3.73	11.28	-21.62	2	7	0	94	432.904	13	↓ MOL2 SDF SMILES Flexibase

14016911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-ethylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.02	12.19	-19.65	2	7	0	94	426.513	14	↓ MOL2 SDF SMILES Flexibase

14016917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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)	4.29	12.08	-19.53	2	7	0	94	491.382	13	↓ MOL2 SDF SMILES Flexibase

14016924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2-bromo-4-ethylphenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.76	12.82	-21.14	2	7	0	94	505.409	14	↓ MOL2 SDF SMILES Flexibase

14016927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.52	11.89	-21.13	2	7	0	94	511.8	13	↓ MOL2 SDF SMILES Flexibase

14016933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-[2-bromo-4-(1-methylethyl)phenoxy]acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	5.35	13.31	-20.84	2	7	0	94	519.436	14	↓ MOL2 SDF SMILES Flexibase

14016946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentanedioic acid, mono(3-phenylpropyl) ester, 2-[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazide pentanedioic acid, mono(3-phenyl…

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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)	4.52	11.9	-21.13	2	7	0	94	511.8	13	↓ 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 = 232243 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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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