ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21537553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-chlorophenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(4-chlorophenyl)ethyl]-2-[(…

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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)	3.26	8.66	-10.43	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

21537555

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(4-chlorophenyl)ethyl]-2-[(…

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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)	3.26	8.67	-10.44	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

21537565

Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimi N-[2-(3,4-dimethoxyphenyl)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)	2.23	7.2	-14.77	1	9	0	98	457.556	7	↓ MOL2 SDF SMILES Flexibase

21537567

Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimi N-[2-(3,4-dimethoxyphenyl)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)	2.23	7.37	-14.43	1	9	0	98	457.556	7	↓ MOL2 SDF SMILES Flexibase

21537616

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-5-oxo-N-phenethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide 2-[(3R)-3-methyl-1-piperidyl]-5-…

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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)	2.58	7.97	-11.03	1	7	0	80	397.504	5	↓ MOL2 SDF SMILES Flexibase

21537618

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-5-oxo-N-phenethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide 2-[(3S)-3-methyl-1-piperidyl]-5-…

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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)	2.58	8.15	-10.64	1	7	0	80	397.504	5	↓ MOL2 SDF SMILES Flexibase

21537619

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-5-oxo-N-[2-(p-tolyl)ethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carbo 2-[(3R)-3-methyl-1-piperidyl]-5-…

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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)	3.03	8.64	-11.1	1	7	0	80	411.531	5	↓ MOL2 SDF SMILES Flexibase

21537621

Analogs

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Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-5-oxo-N-[2-(p-tolyl)ethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carbo 2-[(3S)-3-methyl-1-piperidyl]-5-…

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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)	3.03	8.82	-10.8	1	7	0	80	411.531	5	↓ MOL2 SDF SMILES Flexibase

21537689

Analogs

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Popular Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimid N-[2-(3,4-diethoxyphenyl)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)	2.98	9.04	-14.59	1	9	0	98	485.61	9	↓ MOL2 SDF SMILES Flexibase

21537691

Analogs

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Popular Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimid N-[2-(3,4-diethoxyphenyl)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)	2.98	9.2	-14.2	1	9	0	98	485.61	9	↓ MOL2 SDF SMILES Flexibase

21537748

Analogs

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Popular Name: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimi N-[2-(2,4-dimethoxyphenyl)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)	2.63	6.66	-14.06	1	9	0	98	457.556	7	↓ MOL2 SDF SMILES Flexibase

21537750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dimethoxyphenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimi N-[2-(2,4-dimethoxyphenyl)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)	2.63	6.83	-13.7	1	9	0	98	457.556	7	↓ MOL2 SDF SMILES Flexibase

21537752

Analogs

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Popular Name: N-[2-(4-ethoxyphenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(4-ethoxyphenyl)ethyl]-2-[(…

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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)	3.02	8.21	-12.24	1	8	0	89	441.557	7	↓ MOL2 SDF SMILES Flexibase

21537754

Analogs

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Popular Name: N-[2-(4-ethoxyphenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(4-ethoxyphenyl)ethyl]-2-[(…

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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)	3.02	8.38	-11.88	1	8	0	89	441.557	7	↓ MOL2 SDF SMILES Flexibase

21537756

Analogs

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Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyr 2-[(3R)-3-methyl-1-piperidyl]-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)	3.02	9.01	-12.01	1	7	0	80	443.598	6	↓ MOL2 SDF SMILES Flexibase

21537758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-N-[2-(4-methylsulfanylphenyl)ethyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyr 2-[(3S)-3-methyl-1-piperidyl]-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)	3.02	9.19	-11.58	1	7	0	80	443.598	6	↓ MOL2 SDF SMILES Flexibase

21537779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-methoxyphenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine N-[2-(2-methoxyphenyl)ethyl]-2-[…

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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)	2.59	7.35	-13	1	8	0	89	427.53	6	↓ MOL2 SDF SMILES Flexibase

21537781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-methoxyphenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine N-[2-(2-methoxyphenyl)ethyl]-2-[…

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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)	2.59	7.52	-12.63	1	8	0	89	427.53	6	↓ MOL2 SDF SMILES Flexibase

21537783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-chlorophenyl)ethyl]-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(2-chlorophenyl)ethyl]-2-[(…

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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)	3.21	8.4	-11.82	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

21537785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-chlorophenyl)ethyl]-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine- N-[2-(2-chlorophenyl)ethyl]-2-[(…

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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)	3.21	8.57	-11.49	1	7	0	80	431.949	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90324
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 = 90324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90324&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": "90324"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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