ZINC 12

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ZINC Item

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62843647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-4-methyl-piperidine-4-carboxylic 1-[[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	1.35	7.2	-72.8	2	6	0	77	295.383	2	↓ MOL2 SDF SMILES Flexibase

62843648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-4-methyl-piperidine-4-carboxylic 1-[[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	1.35	6.88	-71.66	2	6	0	77	295.383	2	↓ MOL2 SDF SMILES Flexibase

62875426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-3-methyl-piperidine-3-carboxyli (3S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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)	1.35	7.67	-77.19	2	6	0	77	295.383	2	↓ MOL2 SDF SMILES Flexibase

62875427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-3-methyl-piperidine-3-carboxyli (3R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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)	1.35	7.66	-76.96	2	6	0	77	295.383	2	↓ MOL2 SDF SMILES Flexibase

62875428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-3-methyl-piperidine-3-carboxyli (3S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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)	1.35	7.34	-78.14	2	6	0	77	295.383	2	↓ MOL2 SDF SMILES Flexibase

62875429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-3-methyl-piperidine-3-carboxyli (3R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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)	1.35	7.35	-78.01	2	6	0	77	295.383	2	↓ MOL2 SDF SMILES Flexibase

49571503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-3-carboxylic (3S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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)	1.10	6.95	-61.18	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-3-carboxylic (3R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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)	1.10	6.89	-75.95	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-3-carboxylic (3S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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)	1.10	6.63	-77	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-3-carboxylic (3R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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)	1.10	6.57	-58.29	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-4-carboxylic 1-[[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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)	1.10	7.54	-71.57	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-4-carboxylic 1-[[(1R,8S)-2,3,5,6,7,8-hexahydr…

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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)	1.10	6.67	-70.42	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-4-carboxylic 1-[[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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)	1.10	6.69	-71.21	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-4-carboxylic 1-[[(1S,8S)-2,3,5,6,7,8-hexahydr…

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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)	1.10	6.71	-70.92	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-2-carboxylic (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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)	-0.23	7.78	-78.67	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-2-carboxylic (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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)	-0.23	7.93	-79.5	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-2-carboxylic (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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)	-0.23	7.44	-79.84	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]piperidine-2-carboxylic (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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)	-0.23	7.59	-80.92	2	6	0	77	281.356	2	↓ MOL2 SDF SMILES Flexibase

49571667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-2-piperidyl]acetic 2-[(2S)-1-[[(1R,8R)-2,3,5,6,7,8-…

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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)	1.50	8.42	-76.73	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

49571668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-2-piperidyl]acetic 2-[(2R)-1-[[(1R,8R)-2,3,5,6,7,8-…

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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)	1.50	8.34	-73.43	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

49571669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-2-piperidyl]acetic 2-[(2S)-1-[[(1S,8R)-2,3,5,6,7,8-…

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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)	1.50	8.08	-78.3	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

49571670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]-2-piperidyl]acetic 2-[(2R)-1-[[(1S,8R)-2,3,5,6,7,8-…

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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)	1.50	8.03	-74.33	2	6	0	77	295.383	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 288561
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 = 288561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=288561&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": "288561"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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