ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61369062

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-0.19	7.33	-64.86	1	5	-1	72	293.368	2	↓ MOL2 SDF SMILES Flexibase

61369073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2R)-1-[[(4S)-4,5,6,7-tetrahydro…

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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)	-0.19	6.96	-67.63	1	5	-1	72	293.368	2	↓ MOL2 SDF SMILES Flexibase

61369080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2S)-1-[[(4R)-4,5,6,7-tetrahydro…

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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)	-0.19	7.34	-66.34	1	5	-1	72	293.368	2	↓ MOL2 SDF SMILES Flexibase

61369085

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-0.19	6.98	-63.88	1	5	-1	72	293.368	2	↓ MOL2 SDF SMILES Flexibase

61369087

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	4.02	-64.54	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-[[(4S)-4,5,6…

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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	3.66	-67.01	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-[[(4R)-4,5,6…

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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	4.02	-66.42	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-[[(4S)-4,5,6…

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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	3.66	-68.06	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[[(4R)-4,5,6…

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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	4.3	-67.72	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-[[(4S)-4,5,6…

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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	3.95	-65.53	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-[[(4R)-4,5,6…

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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	4.3	-66.55	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369453

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	3.95	-63.86	2	6	-1	93	309.367	2	↓ MOL2 SDF SMILES Flexibase

61369631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[[(4R)-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)	1.54	7.79	-58.18	1	5	-1	72	307.395	3	↓ MOL2 SDF SMILES Flexibase

61369634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[[(4S)-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)	1.54	7.44	-58.36	1	5	-1	72	307.395	3	↓ MOL2 SDF SMILES Flexibase

61369640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[[(4R)-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)	1.54	7.73	-58.51	1	5	-1	72	307.395	3	↓ MOL2 SDF SMILES Flexibase

61369641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[[(4S)-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)	1.54	7.37	-57.52	1	5	-1	72	307.395	3	↓ MOL2 SDF SMILES Flexibase

62935722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[[(4R)-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)	1.63	7.47	-53.85	1	5	-1	72	307.395	2	↓ MOL2 SDF SMILES Flexibase

62935723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(4R)-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)	1.63	7.59	-59.45	1	5	-1	72	307.395	2	↓ MOL2 SDF SMILES Flexibase

62935724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[[(4S)-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)	1.63	7.1	-55.22	1	5	-1	72	307.395	2	↓ MOL2 SDF SMILES Flexibase

62935725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[(4S)-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)	1.63	7.22	-57.49	1	5	-1	72	307.395	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 212448
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 = 212448 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212448&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": "212448"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results