ZINC 12

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ZINC Item

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67235810

Analogs

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Popular Name: 2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-o 2-[2-[(2R)-2-ethyl-1-piperidyl]-…

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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	5.87	-12.63	2	6	0	82	334.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	3.96	-50.57	1	6	-1	85	333.437	4	↓ MOL2 SDF SMILES Flexibase

67235814

Analogs

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Popular Name: 2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-o 2-[2-[(2S)-2-ethyl-1-piperidyl]-…

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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	5.88	-12.57	2	6	0	82	334.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	3.98	-50.55	1	6	-1	85	333.437	4	↓ MOL2 SDF SMILES Flexibase

67235928

Analogs

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Popular Name: 2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isopropyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin 2-[2-[(2R)-2-ethyl-1-piperidyl]-…

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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	9.07	-12	1	6	0	71	376.526	5	↓ MOL2 SDF SMILES Flexibase

67235931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isopropyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin 2-[2-[(2S)-2-ethyl-1-piperidyl]-…

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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	9.09	-11.98	1	6	0	71	376.526	5	↓ MOL2 SDF SMILES Flexibase

67236101

Analogs

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Popular Name: ethyl ethyl

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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)	3.25	9.41	-16.65	1	8	0	97	420.535	7	↓ MOL2 SDF SMILES Flexibase

67237647

Analogs

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Popular Name: 3-isobutyl-6-methyl-2-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-on 3-isobutyl-6-methyl-2-[2-(4-meth…

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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)	3.77	8.77	-13	1	6	0	71	376.526	5	↓ MOL2 SDF SMILES Flexibase

67237671

Analogs

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Popular Name: 2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isobutyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin- 2-[2-[(2R)-2-ethyl-1-piperidyl]-…

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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)	4.40	9.39	-12.25	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67237675

Analogs

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Popular Name: 2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isobutyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin- 2-[2-[(2S)-2-ethyl-1-piperidyl]-…

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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)	4.40	9.4	-12.21	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67237826

Analogs

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Popular Name: ethyl ethyl

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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)	3.64	10.17	-16.58	1	8	0	97	434.562	8	↓ MOL2 SDF SMILES Flexibase

67238003

Analogs

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Popular Name: 2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isopentyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin 2-[2-[(2R)-2-ethyl-1-piperidyl]-…

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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)	4.93	10.59	-12.28	1	6	0	71	404.58	7	↓ MOL2 SDF SMILES Flexibase

67238009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isopentyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin 2-[2-[(2S)-2-ethyl-1-piperidyl]-…

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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)	4.93	10.6	-12.22	1	6	0	71	404.58	7	↓ MOL2 SDF SMILES Flexibase

67238025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isopentyl-6-methyl-5H-pyrrolo[3,2-d]p 2-[2-[(3S,5R)-3,5-dimethyl-1-pip…

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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)	4.78	10.55	-12.52	1	6	0	71	404.58	6	↓ MOL2 SDF SMILES Flexibase

67238028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isopentyl-6-methyl-5H-pyrrolo[3,2-d]p 2-[2-[(3S,5S)-3,5-dimethyl-1-pip…

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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)	4.78	10.79	-12.77	1	6	0	71	404.58	6	↓ MOL2 SDF SMILES Flexibase

67238032

Analogs

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Popular Name: 2-[2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-isopentyl-6-methyl-5H-pyrrolo[3,2-d]p 2-[2-[(3R,5R)-3,5-dimethyl-1-pip…

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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)	4.78	10.79	-12.43	1	6	0	71	404.58	6	↓ MOL2 SDF SMILES Flexibase

67238357

Analogs

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Popular Name: 3-butyl-2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-o 3-butyl-2-[2-[(2S)-2-ethyl-1-pip…

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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)	4.72	10.11	-12.4	1	6	0	71	390.553	7	↓ MOL2 SDF SMILES Flexibase

67238360

Analogs

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Popular Name: 3-butyl-2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-o 3-butyl-2-[2-[(2R)-2-ethyl-1-pip…

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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)	4.72	10.08	-12.39	1	6	0	71	390.553	7	↓ MOL2 SDF SMILES Flexibase

67238521

Analogs

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Popular Name: ethyl ethyl

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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)	3.95	10.41	-17.09	1	8	0	97	434.562	9	↓ MOL2 SDF SMILES Flexibase

67238775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1S)-1-methylpropyl]-5H-pyrrolo[3,2 2-[2-[(2R)-2-ethyl-1-piperidyl]-…

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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	10.07	-11.88	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67238778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1S)-1-methylpropyl]-5H-pyrrolo[3,2 2-[2-[(2S)-2-ethyl-1-piperidyl]-…

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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	10.09	-11.85	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67238781

Analogs

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Popular Name: 2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1R)-1-methylpropyl]-5H-pyrrolo[3,2 2-[2-[(2R)-2-ethyl-1-piperidyl]-…

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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	10.07	-11.84	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

67238784

Analogs

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Popular Name: 2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1R)-1-methylpropyl]-5H-pyrrolo[3,2 2-[2-[(2S)-2-ethyl-1-piperidyl]-…

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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	10.09	-11.84	1	6	0	71	390.553	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 506028
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 = 506028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=506028&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": "506028"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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