ZINC 12

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ZINC Item

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62924279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[[(3S)-quinuclid…

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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)	1.19	6.35	-70.75	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

62924280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(3S)-quinuclid…

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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)	1.19	6.48	-76.21	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

62924281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[[(3R)-quinuclid…

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)	1.19	6.35	-73.82	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

62924282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(3R)-quinuclid…

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)	1.19	6.48	-70.36	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

62924283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[(3S)-quinuclidi…

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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	6.93	-65.68	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

62924284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[(3S)-quinuclidi…

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)	1.52	6.96	-75.6	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

62924285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[(3R)-quinuclidi…

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)	1.52	6.93	-69	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

62924286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[(3R)-quinuclidi…

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)	1.52	6.96	-69.51	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

40551207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R)-1-[[(3S)-quinuclidin-3-yl]c…

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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)	-0.62	6.28	-70.32	2	6	0	77	267.329	2	↓ MOL2 SDF SMILES Flexibase

40551208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S)-1-[[(3S)-quinuclidin-3-yl]c…

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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)	-0.62	6.24	-78.05	2	6	0	77	267.329	2	↓ MOL2 SDF SMILES Flexibase

40551209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R)-1-[[(3R)-quinuclidin-3-yl]c…

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)	-0.62	6.28	-77.33	2	6	0	77	267.329	2	↓ MOL2 SDF SMILES Flexibase

40551210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S)-1-[[(3R)-quinuclidin-3-yl]c…

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)	-0.62	6.24	-71.24	2	6	0	77	267.329	2	↓ MOL2 SDF SMILES Flexibase

40551211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[[(3S)-quinu…

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)	-1.54	2.93	-71.94	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

40551212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[[(3R)-quinu…

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)	-1.54	2.93	-79.66	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

40551213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-[[(3S)-quinu…

Find On: PubMed — Wikipedia — Google

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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)	-1.54	2.93	-73.22	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

40551214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-[[(3R)-quinu…

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)	-1.54	2.93	-79.41	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

40551267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methoxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4R)-4-methoxy-1-[[(3S)-quinu…

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)	-0.92	5.2	-70.88	2	7	0	86	297.355	3	↓ MOL2 SDF SMILES Flexibase

40551268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methoxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4S)-4-methoxy-1-[[(3S)-quinu…

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)	-0.92	5.2	-72.13	2	7	0	86	297.355	3	↓ MOL2 SDF SMILES Flexibase

40551269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methoxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4R)-4-methoxy-1-[[(3S)-quinu…

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)	-0.92	5.48	-73.61	2	7	0	86	297.355	3	↓ MOL2 SDF SMILES Flexibase

40551270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methoxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4S)-4-methoxy-1-[[(3S)-quinu…

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)	-0.92	5.32	-77.89	2	7	0	86	297.355	3	↓ MOL2 SDF SMILES Flexibase

40551344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[[(3S)-quinu…

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)	-1.54	3.25	-78.92	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

40551345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[[(3R)-quinu…

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)	-1.54	3.25	-72.68	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

40551346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-[[(3S)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-[[(3S)-quinu…

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)	-1.54	3.25	-79.36	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

40551347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-[[(3R)-quinuclidin-3-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-[[(3R)-quinu…

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)	-1.54	3.25	-71.52	3	7	0	97	283.328	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 309573
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 = 309573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=309573&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": "309573"        

    });
</script>

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