ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69711872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-7a-methyl-N-[(1S)-3-methyl-1-phenyl-butyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3 (3R,7aS)-7a-methyl-N-[(1S)-3-met…

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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)	2.30	8.85	-12.84	1	4	0	49	346.496	5	↓ MOL2 SDF SMILES Flexibase

69711874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-7a-methyl-N-[(1R)-3-methyl-1-phenyl-butyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3 (3R,7aS)-7a-methyl-N-[(1R)-3-met…

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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)	2.30	8.77	-14.44	1	4	0	49	346.496	5	↓ MOL2 SDF SMILES Flexibase

69711876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-7a-methyl-N-[(1S)-3-methyl-1-phenyl-butyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3 (3S,7aS)-7a-methyl-N-[(1S)-3-met…

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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)	2.30	8.84	-14.49	1	4	0	49	346.496	5	↓ MOL2 SDF SMILES Flexibase

69711878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-7a-methyl-N-[(1R)-3-methyl-1-phenyl-butyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3 (3S,7aS)-7a-methyl-N-[(1R)-3-met…

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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)	2.30	8.9	-15.99	1	4	0	49	346.496	5	↓ MOL2 SDF SMILES Flexibase

69712618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[(1S)-1-(4-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3R,7aS)-N-[(1S)-1-(4-methoxyphe…

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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)	1.58	6.9	-15.1	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

69712622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[(1R)-1-(4-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3R,7aS)-N-[(1R)-1-(4-methoxyphe…

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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)	1.58	6.91	-15.74	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

69712624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[(1S)-1-(4-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3S,7aS)-N-[(1S)-1-(4-methoxyphe…

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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)	1.58	6.89	-16.68	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

69712626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[(1R)-1-(4-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3S,7aS)-N-[(1R)-1-(4-methoxyphe…

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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)	1.58	6.89	-16.19	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

65539003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-7a-methyl-5-oxo-N-prop-2-ynyl-N-(p-tolylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3- (3R,7aS)-7a-methyl-5-oxo-N-prop-…

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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)	2.22	10.1	-15.35	0	4	0	41	342.464	4	↓ MOL2 SDF SMILES Flexibase

65539006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-7a-methyl-5-oxo-N-prop-2-ynyl-N-(p-tolylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3- (3S,7aS)-7a-methyl-5-oxo-N-prop-…

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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)	2.22	9.88	-16.5	0	4	0	41	342.464	4	↓ MOL2 SDF SMILES Flexibase

65539010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-7a-methyl-5-oxo-N-prop-2-ynyl-N-(p-tolylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3- (3R,7aR)-7a-methyl-5-oxo-N-prop-…

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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)	2.22	10.99	-17.28	0	4	0	41	342.464	4	↓ MOL2 SDF SMILES Flexibase

65539013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-7a-methyl-5-oxo-N-prop-2-ynyl-N-(p-tolylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3- (3S,7aR)-7a-methyl-5-oxo-N-prop-…

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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)	2.22	9.94	-16.17	0	4	0	41	342.464	4	↓ MOL2 SDF SMILES Flexibase

69739433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[[2-[ethyl(methyl)amino]phenyl]methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]th (3R,7aS)-N-[[2-[ethyl(methyl)ami…

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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)	1.80	8.3	-14.4	1	5	0	53	347.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	8.06	-45.39	2	5	1	54	348.492	5	↓ MOL2 SDF SMILES Flexibase

69739434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[[2-[ethyl(methyl)amino]phenyl]methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]th (3S,7aS)-N-[[2-[ethyl(methyl)ami…

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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)	1.80	8.31	-15.64	1	5	0	53	347.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	8.09	-42.06	2	5	1	54	348.492	5	↓ MOL2 SDF SMILES Flexibase

41871673

Analogs

41871675
41871677
41871679

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[(1S)-1-(2-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3R,7aS)-N-[(1S)-1-(2-methoxyphe…

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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)	1.53	7.73	-18.7	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

41871675

Analogs

41871677
41871679
41871673

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-N-[(1R)-1-(2-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3R,7aS)-N-[(1R)-1-(2-methoxyphe…

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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)	1.53	7.01	-17.49	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

41871677

Analogs

41871679
41871673
41871675

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[(1S)-1-(2-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3S,7aS)-N-[(1S)-1-(2-methoxyphe…

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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)	1.53	7.7	-19.85	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

41871679

Analogs

41871673
41871675
41871677

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-N-[(1R)-1-(2-methoxyphenyl)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole (3S,7aS)-N-[(1R)-1-(2-methoxyphe…

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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)	1.53	6.99	-17.97	1	5	0	59	348.468	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 226862
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 = 226862 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=226862&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": "226862"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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