ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36976362

Analogs

47466324
14162525
14162516
14162519

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-(6-oxo-1-pro…

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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)	-2.43	2.59	-56.25	1	8	-1	116	294.287	4	↓ MOL2 SDF SMILES Flexibase

36976364

Analogs

47466324
14162525
14162516
14162519

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-(6-oxo-1-pro…

Find On: PubMed — Wikipedia — Google

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)	-2.43	2.59	-57.21	1	8	-1	116	294.287	4	↓ MOL2 SDF SMILES Flexibase

36976367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic (2S,4R)-4-hydroxy-1-(6-oxo-1-pro…

Find On: PubMed — Wikipedia — Google

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)	-2.43	2.94	-57.14	1	8	-1	116	294.287	4	↓ MOL2 SDF SMILES Flexibase

36976369

Analogs

47466324
14162525
14162516
14162519

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic (2S,4S)-4-hydroxy-1-(6-oxo-1-pro…

Find On: PubMed — Wikipedia — Google

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)	-2.43	2.94	-56.34	1	8	-1	116	294.287	4	↓ MOL2 SDF SMILES Flexibase

62913287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(1-methyl-6-oxo-…

Find On: PubMed — Wikipedia — Google

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)	-0.58	4.25	-49.01	0	7	-1	95	264.261	2	↓ MOL2 SDF SMILES Flexibase

62913288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(1-methyl-6-oxo-…

Find On: PubMed — Wikipedia — Google

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)	-0.58	4.33	-47.81	0	7	-1	95	264.261	2	↓ MOL2 SDF SMILES Flexibase

62913661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(6-oxo-1-propyl-…

Find On: PubMed — Wikipedia — Google

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)	0.30	5.91	-48.59	0	7	-1	95	292.315	4	↓ MOL2 SDF SMILES Flexibase

62913662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(6-oxo-1-propyl-…

Find On: PubMed — Wikipedia — Google

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)	0.30	5.97	-47.77	0	7	-1	95	292.315	4	↓ MOL2 SDF SMILES Flexibase

62914752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(1-methyl-6-oxo-p…

Find On: PubMed — Wikipedia — Google

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)	-0.24	4.78	-43.44	0	7	-1	95	278.288	3	↓ MOL2 SDF SMILES Flexibase

62914753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(1-methyl-6-oxo-p…

Find On: PubMed — Wikipedia — Google

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)	-0.24	4.81	-47.17	0	7	-1	95	278.288	3	↓ MOL2 SDF SMILES Flexibase

62922395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(1-methyl-6-oxo-pyridazin…

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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)	0.32	5.54	-43.65	0	7	-1	95	292.315	4	↓ MOL2 SDF SMILES Flexibase

62922397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(1-methyl-6-oxo-pyridazin…

Find On: PubMed — Wikipedia — Google

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)	0.32	5.58	-47.32	0	7	-1	95	292.315	4	↓ MOL2 SDF SMILES Flexibase

41933377

Analogs

41933378

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-(1-methyl-6-…

Find On: PubMed — Wikipedia — Google

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)	-1.27	3.49	-17.69	0	7	0	76	278.312	2	↓ MOL2 SDF SMILES Flexibase

41933378

Analogs

41933377

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-(1-methyl-6-…

Find On: PubMed — Wikipedia — Google

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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)	-1.27	3.53	-17.62	0	7	0	76	278.312	2	↓ MOL2 SDF SMILES Flexibase

42008979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-(6-oxo-1-pro…

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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)	-0.39	5.13	-17.41	0	7	0	76	306.366	4	↓ MOL2 SDF SMILES Flexibase

42008983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-(6-oxo-1-pro…

Find On: PubMed — Wikipedia — Google

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)	-0.39	5.17	-17.48	0	7	0	76	306.366	4	↓ MOL2 SDF SMILES Flexibase

42144870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(6-oxo-1-propyl-pyrida…

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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)	0.21	6.26	-50.87	0	7	-1	95	292.315	5	↓ MOL2 SDF SMILES Flexibase

42144871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(6-oxo-1-propyl-pyridazine-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(6-oxo-1-propyl-pyrida…

Find On: PubMed — Wikipedia — Google

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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)	0.21	6.24	-50.82	0	7	-1	95	292.315	5	↓ MOL2 SDF SMILES Flexibase

42434121

Analogs

42434122

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-pyridazin-3-one 6-[(2R)-2-(hydroxymethyl)pyrroli…

Find On: PubMed — Wikipedia — Google

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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	2.34	-11.79	1	6	0	75	237.259	2	↓ MOL2 SDF SMILES Flexibase

42434122

Analogs

42434121

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-pyridazin-3-one 6-[(2S)-2-(hydroxymethyl)pyrroli…

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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	2.35	-11.8	1	6	0	75	237.259	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 128967
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 = 128967 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=128967&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": "128967"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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