ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40339625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-phenethyl-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-phenethyl-3-phenyl-4-(2-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)	4.71	11.75	-10.33	1	4	0	49	385.492	5	↓ MOL2 SDF SMILES Flexibase

40339626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-phenethyl-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-phenethyl-3-phenyl-4-(2-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)	4.71	11.68	-10.81	1	4	0	49	385.492	5	↓ MOL2 SDF SMILES Flexibase

40339629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.36	10.95	-14.02	1	6	0	67	445.544	7	↓ MOL2 SDF SMILES Flexibase

40339630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.36	10.88	-14.16	1	6	0	67	445.544	7	↓ MOL2 SDF SMILES Flexibase

40339645

Analogs

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Popular Name: (4S)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-[2-(4-methoxyphenyl)ethyl…

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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)	4.77	11.05	-11.63	1	5	0	58	415.518	6	↓ MOL2 SDF SMILES Flexibase

40339646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-[2-(4-methoxyphenyl)ethyl…

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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)	4.77	10.98	-11.85	1	5	0	58	415.518	6	↓ MOL2 SDF SMILES Flexibase

40343743

Analogs

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Popular Name: (4S)-3-(4-chlorophenyl)-5-phenethyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-(4-chlorophenyl)-5-phenet…

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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)	5.39	12.27	-9.5	1	4	0	49	419.937	5	↓ MOL2 SDF SMILES Flexibase

40343744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-chlorophenyl)-5-phenethyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-(4-chlorophenyl)-5-phenet…

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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)	5.39	12.21	-10.27	1	4	0	49	419.937	5	↓ MOL2 SDF SMILES Flexibase

40343747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-3-(4-chlorophenyl)-5-[2-(3,…

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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)	5.04	11.47	-13.27	1	6	0	67	479.989	7	↓ MOL2 SDF SMILES Flexibase

40343748

Analogs

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Popular Name: (4R)-3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-3-(4-chlorophenyl)-5-[2-(3,…

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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)	5.04	11.4	-13.74	1	6	0	67	479.989	7	↓ MOL2 SDF SMILES Flexibase

40343763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (4S)-3-(4-chlorophenyl)-5-[2-(4-…

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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)	5.45	11.57	-10.84	1	5	0	58	449.963	6	↓ MOL2 SDF SMILES Flexibase

40343764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (4R)-3-(4-chlorophenyl)-5-[2-(4-…

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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)	5.45	11.51	-11.41	1	5	0	58	449.963	6	↓ MOL2 SDF SMILES Flexibase

40345739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-methoxyphenyl)-5-phenethyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-(4-methoxyphenyl)-5-phene…

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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)	4.77	11.07	-10.67	1	5	0	58	415.518	6	↓ MOL2 SDF SMILES Flexibase

40345740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-methoxyphenyl)-5-phenethyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-(4-methoxyphenyl)-5-phene…

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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)	4.77	10.96	-11.2	1	5	0	58	415.518	6	↓ MOL2 SDF SMILES Flexibase

40345743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyr (4S)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.42	10.26	-14.84	1	7	0	77	475.57	8	↓ MOL2 SDF SMILES Flexibase

40345744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyr (4R)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.42	10.16	-15	1	7	0	77	475.57	8	↓ MOL2 SDF SMILES Flexibase

40345759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4S)-3-(4-methoxyphenyl)-5-[2-(4…

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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)	4.83	10.35	-11.99	1	6	0	67	445.544	7	↓ MOL2 SDF SMILES Flexibase

40345760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-3-(4-methoxyphenyl)-5-[2-(4…

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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)	4.83	10.28	-12.35	1	6	0	67	445.544	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20751
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 = 20751 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20751&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": "20751"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results