ZINC 12

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ZINC Item

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61330389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-3-carboxylic 2,5-dimethyl-1-[(4R)-4,5,6,7-tet…

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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)	2.86	9.51	-57.66	0	3	-1	45	274.365	2	↓ MOL2 SDF SMILES Flexibase

61330390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-3-carboxylic 2,5-dimethyl-1-[(4S)-4,5,6,7-tet…

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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)	2.86	10	-57.87	0	3	-1	45	274.365	2	↓ MOL2 SDF SMILES Flexibase

61363678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[(4R)-4,5,6,7-tet…

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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)	3.07	8.7	-10.69	0	2	0	22	259.374	2	↓ MOL2 SDF SMILES Flexibase

61363680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[(4S)-4,5,6,7-tet…

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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)	3.07	9.19	-10.16	0	2	0	22	259.374	2	↓ MOL2 SDF SMILES Flexibase

61365558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[2,5-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrol-3-yl]ethanone 2-chloro-1-[2,5-dimethyl-1-[(4R)…

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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)	3.41	10.17	-7.62	0	2	0	22	307.846	3	↓ MOL2 SDF SMILES Flexibase

61365559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[2,5-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrol-3-yl]ethanone 2-chloro-1-[2,5-dimethyl-1-[(4S)…

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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)	3.41	10.67	-7.79	0	2	0	22	307.846	3	↓ MOL2 SDF SMILES Flexibase

61365560

Analogs

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Popular Name: (2R)-2-chloro-1-[2,5-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[2,5-dimethyl-1-…

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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	10.57	-6.09	0	2	0	22	321.873	3	↓ MOL2 SDF SMILES Flexibase

61365561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[2,5-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[2,5-dimethyl-1-…

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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	11.07	-5.84	0	2	0	22	321.873	3	↓ MOL2 SDF SMILES Flexibase

61365562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[2,5-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[2,5-dimethyl-1-…

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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	10.83	-7.44	0	2	0	22	321.873	3	↓ MOL2 SDF SMILES Flexibase

61365563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[2,5-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[2,5-dimethyl-1-…

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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	11.33	-7.42	0	2	0	22	321.873	3	↓ MOL2 SDF SMILES Flexibase

61365998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4,5-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-3-carbonitrile 2-amino-4,5-dimethyl-1-[(4R)-4,5…

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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)	2.80	8.98	-8.21	2	3	0	55	271.389	1	↓ MOL2 SDF SMILES Flexibase

61366000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4,5-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-3-carbonitrile 2-amino-4,5-dimethyl-1-[(4S)-4,5…

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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)	2.80	9.1	-8.14	2	3	0	55	271.389	1	↓ MOL2 SDF SMILES Flexibase

61366630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-2-carbaldehyde 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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)	2.94	7.86	-7.31	0	2	0	22	231.32	2	↓ MOL2 SDF SMILES Flexibase

61366632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-2-carbaldehyde 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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)	2.94	8.28	-7.22	0	2	0	22	231.32	2	↓ MOL2 SDF SMILES Flexibase

61366637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-2-carboxylic 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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)	2.72	8.7	-53.54	0	3	-1	45	246.311	2	↓ MOL2 SDF SMILES Flexibase

61366639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole-2-carboxylic 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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)	2.72	9.11	-53.27	0	3	-1	45	246.311	2	↓ MOL2 SDF SMILES Flexibase

61366643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole 2,5-dimethyl-1-[(4R)-4,5,6,7-tet…

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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)	3.35	9.02	-4.49	0	1	0	5	231.364	1	↓ MOL2 SDF SMILES Flexibase

61366644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole 2,5-dimethyl-1-[(4S)-4,5,6,7-tet…

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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)	3.35	9.51	-4.29	0	1	0	5	231.364	1	↓ MOL2 SDF SMILES Flexibase

61366645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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)	2.91	8.4	-3.69	0	1	0	5	203.31	1	↓ MOL2 SDF SMILES Flexibase

61366646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrole 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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)	2.91	8.82	-3.82	0	1	0	5	203.31	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210818
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 = 210818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210818&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": "210818"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results