ZINC 12

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ZINC Item

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21530815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-N-(2-diethylaminoethyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarb (6R)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.08	6.19	-48.17	3	9	1	101	419.55	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.86	-14.66	2	9	0	100	418.542	8	↓ MOL2 SDF SMILES Flexibase

21530817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-N-(2-diethylaminoethyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarb (6S)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.08	5.83	-48.38	3	9	1	101	419.55	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.51	-18.41	2	9	0	100	418.542	8	↓ MOL2 SDF SMILES Flexibase

21530988

Analogs

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Popular Name: (6S)-N'-cyclopentyl-N-(2-dimethylaminoethyl)-5-ethyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-d (6S)-N'-cyclopentyl-N-(2-dimethy…

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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)	0.70	5.12	-48.39	3	9	1	101	405.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	2.58	-13.78	2	9	0	100	404.515	7	↓ MOL2 SDF SMILES Flexibase

21530990

Analogs

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Popular Name: (6R)-N'-cyclopentyl-N-(2-dimethylaminoethyl)-5-ethyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-d (6R)-N'-cyclopentyl-N-(2-dimethy…

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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)	0.70	5.85	-50.06	3	9	1	101	405.523	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	3.31	-15.16	2	9	0	100	404.515	7	↓ MOL2 SDF SMILES Flexibase

21530992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-N-(2-diethylaminoethyl)-5-ethyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-di (6R)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.46	7.24	-47.84	3	9	1	101	433.577	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	5.04	-14.96	2	9	0	100	432.569	9	↓ MOL2 SDF SMILES Flexibase

21530994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-N-(2-diethylaminoethyl)-5-ethyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-di (6S)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.46	6.29	-46.86	3	9	1	101	433.577	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.97	-13.51	2	9	0	100	432.569	9	↓ MOL2 SDF SMILES Flexibase

21531000

Analogs

21781186
21781189

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-5-ethyl-N-isopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6S)-N'-cyclopentyl-5-ethyl-N-is…

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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)	2.33	5.78	-13.14	2	8	0	96	403.527	7	↓ MOL2 SDF SMILES Flexibase

21531001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-5-ethyl-N-isopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6R)-N'-cyclopentyl-5-ethyl-N-is…

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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)	2.33	6.5	-14.65	2	8	0	96	403.527	7	↓ MOL2 SDF SMILES Flexibase

21531021

Analogs

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Popular Name: (6S)-N'-cyclopentyl-N-(3-diethylaminopropyl)-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6- (6S)-N'-cyclopentyl-N-(3-diethyl…

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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	8.11	-47.37	3	9	1	101	461.631	11	↓ MOL2 SDF SMILES Flexibase

21531023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-N-(3-diethylaminopropyl)-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6- (6R)-N'-cyclopentyl-N-(3-diethyl…

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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	8.53	-49.94	3	9	1	101	461.631	11	↓ MOL2 SDF SMILES Flexibase

21531025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-N-isopropyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6S)-N'-cyclopentyl-N-isopropyl-…

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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)	1.85	5.31	-13.52	2	8	0	96	389.5	6	↓ MOL2 SDF SMILES Flexibase

21531027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-N-isopropyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6R)-N'-cyclopentyl-N-isopropyl-…

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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)	1.85	6.04	-14.91	2	8	0	96	389.5	6	↓ MOL2 SDF SMILES Flexibase

21531029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-N-(2-diethylaminoethyl)-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-d (6S)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.96	7.05	-46.98	3	9	1	101	447.604	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.73	-13.48	2	9	0	100	446.596	10	↓ MOL2 SDF SMILES Flexibase

21531031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-N-(2-diethylaminoethyl)-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-d (6R)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.96	7.75	-48.47	3	9	1	101	447.604	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.43	-14.82	2	9	0	100	446.596	10	↓ MOL2 SDF SMILES Flexibase

21531036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-N-isopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6S)-N'-cyclopentyl-N-isopentyl-…

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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)	2.83	6.54	-13.21	2	8	0	96	417.554	8	↓ MOL2 SDF SMILES Flexibase

21531038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-N-isopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6R)-N'-cyclopentyl-N-isopentyl-…

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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)	2.83	7.26	-14.51	2	8	0	96	417.554	8	↓ MOL2 SDF SMILES Flexibase

21531054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-butyl-N'-cyclopentyl-N-isopropyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6S)-5-butyl-N'-cyclopentyl-N-is…

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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)	2.41	6.13	-13.52	2	8	0	96	403.527	7	↓ MOL2 SDF SMILES Flexibase

21531056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-5-butyl-N'-cyclopentyl-N-isopropyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6R)-5-butyl-N'-cyclopentyl-N-is…

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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)	2.41	6.84	-14.9	2	8	0	96	403.527	7	↓ MOL2 SDF SMILES Flexibase

21531058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-butyl-N'-cyclopentyl-N-(2-diethylaminoethyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-di (6S)-5-butyl-N'-cyclopentyl-N-(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)	2.52	7.86	-46.72	3	9	1	101	461.631	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.54	-13.39	2	9	0	100	460.623	11	↓ MOL2 SDF SMILES Flexibase

21531060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-5-butyl-N'-cyclopentyl-N-(2-diethylaminoethyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-di (6R)-5-butyl-N'-cyclopentyl-N-(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)	2.52	8.55	-48.46	3	9	1	101	461.631	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.24	-14.79	2	9	0	100	460.623	11	↓ MOL2 SDF SMILES Flexibase

21531062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-butyl-N'-cyclopentyl-N-isopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6S)-5-butyl-N'-cyclopentyl-N-is…

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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)	3.39	7.35	-13.14	2	8	0	96	431.581	9	↓ MOL2 SDF SMILES Flexibase

21531064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-5-butyl-N'-cyclopentyl-N-isopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxamide (6R)-5-butyl-N'-cyclopentyl-N-is…

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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)	3.39	8.07	-14.48	2	8	0	96	431.581	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86138
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 = 86138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86138&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": "86138"        

    });
</script>

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Structural Results Found: (before additional filtering)

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