ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36975756

Analogs

12940830
12940837

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-2-carboxy (2R,4R)-4-hydroxy-1-[(6R)-6-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)	-0.59	5.23	-63.71	1	5	-1	81	308.379	2	↓ MOL2 SDF SMILES Flexibase

36975758

Analogs

12940830
12940837

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-2-carboxy (2R,4R)-4-hydroxy-1-[(6S)-6-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)	-0.59	5.23	-63.38	1	5	-1	81	308.379	2	↓ MOL2 SDF SMILES Flexibase

36975760

Analogs

12940830
12940837

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-2-carboxy (2R,4S)-4-hydroxy-1-[(6R)-6-meth…

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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)	-0.59	5.23	-66.02	1	5	-1	81	308.379	2	↓ MOL2 SDF SMILES Flexibase

36975762

Analogs

12940830
12940837

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-2-carboxy (2R,4S)-4-hydroxy-1-[(6S)-6-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)	-0.59	5.23	-65.63	1	5	-1	81	308.379	2	↓ MOL2 SDF SMILES Flexibase

57980810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophen-3-yl]-pyrrolidin-1-yl-methanone [(6R)-6-methyl-4,5,6,7-tetrahydr…

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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)	2.55	7.76	-9.82	0	2	0	20	249.379	1	↓ MOL2 SDF SMILES Flexibase

57980812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophen-3-yl]-pyrrolidin-1-yl-methanone [(6S)-6-methyl-4,5,6,7-tetrahydr…

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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)	2.55	7.75	-9.93	0	2	0	20	249.379	1	↓ MOL2 SDF SMILES Flexibase

60516229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophen-3-yl]methan [(2R)-2-(3-hydroxypropyl)pyrroli…

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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)	2.44	6.48	-11.98	1	3	0	41	307.459	4	↓ MOL2 SDF SMILES Flexibase

60516232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophen-3-yl]methan [(2R)-2-(3-hydroxypropyl)pyrroli…

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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)	2.44	6.47	-11.93	1	3	0	41	307.459	4	↓ MOL2 SDF SMILES Flexibase

60516236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophen-3-yl]methan [(2S)-2-(3-hydroxypropyl)pyrroli…

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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)	2.44	6.39	-11.77	1	3	0	41	307.459	4	↓ MOL2 SDF SMILES Flexibase

60516242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophen-3-yl]methan [(2S)-2-(3-hydroxypropyl)pyrroli…

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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)	2.44	6.39	-11.87	1	3	0	41	307.459	4	↓ MOL2 SDF SMILES Flexibase

62913305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(4,5,6,7-tetrahy…

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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)	1.66	8.14	-54.72	0	4	-1	60	292.38	2	↓ MOL2 SDF SMILES Flexibase

62913306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(4,5,6,7-tetrahy…

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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)	1.66	8.25	-51.13	0	4	-1	60	292.38	2	↓ MOL2 SDF SMILES Flexibase

62913437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(6R)-6-methyl-4…

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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)	2.14	8.74	-54.95	0	4	-1	60	306.407	2	↓ MOL2 SDF SMILES Flexibase

62913438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(6S)-6-methyl-4…

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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)	2.14	8.75	-54.7	0	4	-1	60	306.407	2	↓ MOL2 SDF SMILES Flexibase

62913439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(6R)-6-methyl-4…

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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)	2.14	8.84	-50.64	0	4	-1	60	306.407	2	↓ MOL2 SDF SMILES Flexibase

62913440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(6S)-6-methyl-4…

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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)	2.14	8.84	-50.58	0	4	-1	60	306.407	2	↓ MOL2 SDF SMILES Flexibase

62914760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(4,5,6,7-tetrahyd…

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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)	2.00	8.71	-44.75	0	4	-1	60	306.407	3	↓ MOL2 SDF SMILES Flexibase

62914761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(4,5,6,7-tetrahydrobenzothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(4,5,6,7-tetrahyd…

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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)	2.00	8.75	-50.62	0	4	-1	60	306.407	3	↓ MOL2 SDF SMILES Flexibase

69846609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidin-2-yl]methanesulfonamid [(2R)-1-[(6R)-6-methyl-4,5,6,7-t…

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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)	1.32	3.49	-16.01	2	5	0	80	342.486	3	↓ MOL2 SDF SMILES Flexibase

69846611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidin-2-yl]methanesulfonamid [(2R)-1-[(6S)-6-methyl-4,5,6,7-t…

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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)	1.32	3.49	-15.97	2	5	0	80	342.486	3	↓ MOL2 SDF SMILES Flexibase

69846613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(6R)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidin-2-yl]methanesulfonamid [(2S)-1-[(6R)-6-methyl-4,5,6,7-t…

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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)	1.32	3.51	-15.99	2	5	0	80	342.486	3	↓ MOL2 SDF SMILES Flexibase

69846614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-[(6S)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carbonyl]pyrrolidin-2-yl]methanesulfonamid [(2S)-1-[(6S)-6-methyl-4,5,6,7-t…

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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)	1.32	3.53	-16.01	2	5	0	80	342.486	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 31381
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 = 31381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31381&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": "31381"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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