ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21537569

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	0.81	5.75	-37.96	2	8	1	84	365.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	3.22	-9.85	1	8	0	83	364.475	5	↓ MOL2 SDF SMILES Flexibase

21537571

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	0.81	5.75	-37.92	2	8	1	84	365.483	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	3.22	-9.72	1	8	0	83	364.475	5	↓ MOL2 SDF SMILES Flexibase

21537599

Analogs

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

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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)	1.45	5.17	-9.78	1	7	0	80	335.433	3	↓ MOL2 SDF SMILES Flexibase

21537600

Analogs

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

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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)	1.45	5.17	-9.77	1	7	0	80	335.433	3	↓ MOL2 SDF SMILES Flexibase

21537602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-methyl-1-piperidyl]-5-oxo-N-propyl-[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)	1.66	5.11	-9.64	1	7	0	80	335.433	4	↓ MOL2 SDF SMILES Flexibase

21537603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-methyl-1-piperidyl]-5-oxo-N-propyl-[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)	1.66	5.11	-9.56	1	7	0	80	335.433	4	↓ MOL2 SDF SMILES Flexibase

21537631

Analogs

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Popular Name: N-(2-methoxyethyl)-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxa N-(2-methoxyethyl)-2-[(3R)-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)	0.77	3.41	-11.34	1	8	0	89	351.432	5	↓ MOL2 SDF SMILES Flexibase

21537632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxa N-(2-methoxyethyl)-2-[(3S)-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)	0.77	3.41	-11.3	1	8	0	89	351.432	5	↓ MOL2 SDF SMILES Flexibase

21537648

Analogs

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Popular Name: N-(3-ethoxypropyl)-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxa N-(3-ethoxypropyl)-2-[(3R)-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)	1.41	5.14	-10.48	1	8	0	89	379.486	7	↓ MOL2 SDF SMILES Flexibase

21537650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethoxypropyl)-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxa N-(3-ethoxypropyl)-2-[(3S)-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)	1.41	5.14	-10.44	1	8	0	89	379.486	7	↓ MOL2 SDF SMILES Flexibase

21537656

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.03	4.17	-10.48	1	8	0	89	365.459	6	↓ MOL2 SDF SMILES Flexibase

21537658

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.03	4.17	-10.44	1	8	0	89	365.459	6	↓ MOL2 SDF SMILES Flexibase

21537659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[(3R)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-car N-(3-isopropoxypropyl)-2-[(3R)-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)	1.77	5.91	-10.39	1	8	0	89	393.513	7	↓ MOL2 SDF SMILES Flexibase

21537661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropoxypropyl)-2-[(3S)-3-methyl-1-piperidyl]-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-car N-(3-isopropoxypropyl)-2-[(3S)-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)	1.77	5.91	-10.45	1	8	0	89	393.513	7	↓ MOL2 SDF SMILES Flexibase

21537682

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.16	4.36	-9.79	1	7	0	80	321.406	3	↓ MOL2 SDF SMILES Flexibase

21537683

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.16	4.36	-9.73	1	7	0	80	321.406	3	↓ MOL2 SDF SMILES Flexibase

21537685

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	5.89	-9.51	1	7	0	80	349.46	5	↓ MOL2 SDF SMILES Flexibase

21537687

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	5.89	-9.45	1	7	0	80	349.46	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90339
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 = 90339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90339&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": "90339"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results