ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36639652

Analogs

11689847
11689848

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-oxo-3-phenyl-N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]isochromane-6-carboxamide (3S)-1-oxo-3-phenyl-N-[5-[(4-sul…

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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)	4.16	9.37	-25.01	3	8	0	128	519.604	6	↓ MOL2 SDF SMILES Flexibase

36639653

Analogs

11689847
11689848

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-oxo-3-phenyl-N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]isochromane-6-carboxamide (3R)-1-oxo-3-phenyl-N-[5-[(4-sul…

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)	4.16	9.37	-25.02	3	8	0	128	519.604	6	↓ MOL2 SDF SMILES Flexibase

36639654

Analogs

6847666
6847669
8612631

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(5-benzyl-4-methyl-thiazol-2-yl)-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-(5-benzyl-4-methyl-thiazo…

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)	5.69	14.9	-17.2	1	5	0	68	454.551	5	↓ MOL2 SDF SMILES Flexibase

36639655

Analogs

6847666
6847669
8612631

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(5-benzyl-4-methyl-thiazol-2-yl)-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-(5-benzyl-4-methyl-thiazo…

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)	5.69	14.91	-17.19	1	5	0	68	454.551	5	↓ MOL2 SDF SMILES Flexibase

36639656

Analogs

6847666
6847669
8612634

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[4-methyl-5-[(3-nitrophen…

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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)	5.62	15.62	-22.48	1	8	0	114	499.548	6	↓ MOL2 SDF SMILES Flexibase

36639657

Analogs

6847666
6847669
8612634

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-[4-methyl-5-[(3-nitrophen…

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)	5.62	15.63	-22.41	1	8	0	114	499.548	6	↓ MOL2 SDF SMILES Flexibase

36639658

Analogs

6847666
6847669

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[4-methyl-5-[(4-nitrophen…

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)	5.65	15.62	-23.13	1	8	0	114	499.548	6	↓ MOL2 SDF SMILES Flexibase

36639659

Analogs

6847666
6847669

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-[4-methyl-5-[(4-nitrophen…

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)	5.65	15.63	-23.06	1	8	0	114	499.548	6	↓ MOL2 SDF SMILES Flexibase

36639660

Analogs

8612602

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[5-[(4-fluorophenyl)methy…

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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)	5.85	14.97	-18.76	1	5	0	68	472.541	5	↓ MOL2 SDF SMILES Flexibase

36639661

Analogs

8612602

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-[5-[(4-fluorophenyl)methy…

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)	5.85	14.98	-18.7	1	5	0	68	472.541	5	↓ MOL2 SDF SMILES Flexibase

36639662

Analogs

12274137
12274138

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[5-[(4-methoxyphenyl)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)	5.74	14.19	-19.14	1	6	0	78	484.577	6	↓ MOL2 SDF SMILES Flexibase

36639663

Analogs

12274137
12274138

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-[5-[(4-methoxyphenyl)meth…

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)	5.74	14.2	-19.12	1	6	0	78	484.577	6	↓ MOL2 SDF SMILES Flexibase

36639664

Analogs

8612600

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(4-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[5-[(4-chlorophenyl)methy…

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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)	6.37	15.42	-18.04	1	5	0	68	488.996	5	↓ MOL2 SDF SMILES Flexibase

36639665

Analogs

8612600

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(4-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-[5-[(4-chlorophenyl)methy…

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)	6.37	15.43	-17.97	1	5	0	68	488.996	5	↓ MOL2 SDF SMILES Flexibase

36639666

Analogs

6847666
6847669

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[5-[(3-chlorophenyl)methy…

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)	6.34	15.41	-17.58	1	5	0	68	488.996	5	↓ MOL2 SDF SMILES Flexibase

36639667

Analogs

6847666
6847669

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-[5-[(3-chlorophenyl)methy…

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)	6.34	15.42	-17.54	1	5	0	68	488.996	5	↓ MOL2 SDF SMILES Flexibase

36639668

Analogs

8612596
8612598

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3R)-N-[5-[(2-chlorophenyl)methy…

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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)	6.32	15.28	-17.03	1	5	0	68	488.996	5	↓ MOL2 SDF SMILES Flexibase

36639669

Analogs

8612596
8612598

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-1-oxo-3-phenyl-isochromane-6-carboxamide (3S)-N-[5-[(2-chlorophenyl)methy…

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)	6.32	15.28	-17.02	1	5	0	68	488.996	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105027
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 = 105027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105027&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": "105027"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results