ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2782628

Analogs

2782629
2797022

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-3-chloro-4-(difluoromethoxy)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxami 7-bromo-3-chloro-4-(difluorometh…

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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)	4.64	-2.74	-9.59	1	4	0	47	440.693	5	↓ MOL2 SDF SMILES Flexibase

2782629

Analogs

2797022
2782628

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-3-chloro-4-(difluoromethoxy)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxami 7-bromo-3-chloro-4-(difluorometh…

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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)	4.64	6.07	-9.61	1	4	0	48	440.693	5	↓ MOL2 SDF SMILES Flexibase

2784115

Analogs

2784116
2790963
2790964
2790966
2791200

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(difluoromethoxy)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 3-chloro-4-(difluoromethoxy)-N-[…

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)	3.88	-1.99	-11.67	1	4	0	47	361.797	5	↓ MOL2 SDF SMILES Flexibase

2784116

Analogs

2790963
2790964
2790966
2791200
2784115

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(difluoromethoxy)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 3-chloro-4-(difluoromethoxy)-N-[…

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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)	3.88	-2.01	-11.78	1	4	0	47	361.797	5	↓ MOL2 SDF SMILES Flexibase

2790315

Analogs

5880382
5880383

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-6-(difluoromethoxy)-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-6-(difluoromethoxy)-N-[…

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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)	4.24	-1.45	-9.15	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

2790316

Analogs

5880382
5880383

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-6-(difluoromethoxy)-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-6-(difluoromethoxy)-N-[…

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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)	4.24	-0.88	-9.11	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

2790317

Analogs

5880382
5880383

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-6-(difluoromethoxy)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-6-(difluoromethoxy)-N-[…

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)	4.24	-0.87	-9.42	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

2790318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-6-(difluoromethoxy)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-6-(difluoromethoxy)-N-[…

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)	4.24	-1.45	-9.2	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

2790963

Analogs

2784116
2784115

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(difluoromethoxy)-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-4-(difluoromethoxy)-N-[…

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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)	4.21	-1.23	-10.67	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

2790964

Analogs

2784116
2784115

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(difluoromethoxy)-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-4-(difluoromethoxy)-N-[…

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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)	4.21	-0.66	-10.77	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

2790965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(difluoromethoxy)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-4-(difluoromethoxy)-N-[…

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)	4.21	-0.7	-10.71	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

2790966

Analogs

2784116
2784115

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(difluoromethoxy)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]benzothiophene-2-carboxamide 3-chloro-4-(difluoromethoxy)-N-[…

Find On: PubMed — Wikipedia — Google

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)	4.21	-1.27	-10.76	1	4	0	47	375.824	5	↓ MOL2 SDF SMILES Flexibase

48946477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 5-amino-N-methyl-N-[[(2S)-tetrah…

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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)	2.01	5.71	-12.74	2	4	0	56	290.388	3	↓ MOL2 SDF SMILES Flexibase

48946478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 5-amino-N-methyl-N-[[(2R)-tetrah…

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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)	2.01	5.02	-9.65	2	4	0	56	290.388	3	↓ MOL2 SDF SMILES Flexibase

48952447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 5-amino-N-ethyl-N-[[(2S)-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)	2.38	6.47	-12.63	2	4	0	56	304.415	4	↓ MOL2 SDF SMILES Flexibase

48952449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 5-amino-N-ethyl-N-[[(2R)-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)	2.38	5.79	-9.57	2	4	0	56	304.415	4	↓ MOL2 SDF SMILES Flexibase

41779115

Analogs

41779116
184709

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,6-trichloro-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 3,4,6-trichloro-N-[[(2S)-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)	4.58	6.65	-7.73	1	3	0	38	364.681	3	↓ MOL2 SDF SMILES Flexibase

41779116

Analogs

184709

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,6-trichloro-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzothiophene-2-carboxamide 3,4,6-trichloro-N-[[(2R)-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)	4.58	6.68	-7.64	1	3	0	38	364.681	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59889
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 = 59889 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59889&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": "59889"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results