ZINC 12

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ZINC Item

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52946472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	1.44	2.74	-64.86	3	3	1	62	246.396	4	↓ MOL2 SDF SMILES Flexibase

52946473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	1.44	2.69	-62.86	3	3	1	62	246.396	4	↓ MOL2 SDF SMILES Flexibase

52946474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2R)-3-cyclopentyl-2-[(3R)-1,1-d…

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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)	1.44	2.76	-64.19	3	3	1	62	246.396	4	↓ MOL2 SDF SMILES Flexibase

52946475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]propan-1-amine (2S)-3-cyclopentyl-2-[(3R)-1,1-d…

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)	1.44	2.71	-67.48	3	3	1	62	246.396	4	↓ MOL2 SDF SMILES Flexibase

52950077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	2.42	4.61	-57.18	2	3	1	51	260.423	5	↓ MOL2 SDF SMILES Flexibase

52950079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	2.42	4.66	-58.75	2	3	1	51	260.423	5	↓ MOL2 SDF SMILES Flexibase

52950082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3R)-1,1-d…

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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)	2.42	4.33	-60.54	2	3	1	51	260.423	5	↓ MOL2 SDF SMILES Flexibase

52950084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3R)-1,1-d…

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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)	2.42	4.66	-57.94	2	3	1	51	260.423	5	↓ MOL2 SDF SMILES Flexibase

52950645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	2.45	5.21	-59.47	2	3	1	51	274.45	6	↓ MOL2 SDF SMILES Flexibase

52950647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	2.45	5.41	-60.61	2	3	1	51	274.45	6	↓ MOL2 SDF SMILES Flexibase

52950649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3R)-1,1-d…

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)	2.45	5.27	-59.35	2	3	1	51	274.45	6	↓ MOL2 SDF SMILES Flexibase

52950651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3R)-1,1-d…

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)	2.45	5.64	-55.42	2	3	1	51	274.45	6	↓ MOL2 SDF SMILES Flexibase

52951083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3S)-1,1-d…

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)	2.95	5.96	-60.67	2	3	1	51	288.477	7	↓ MOL2 SDF SMILES Flexibase

52951084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	2.95	6.17	-61.77	2	3	1	51	288.477	7	↓ MOL2 SDF SMILES Flexibase

52951086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3R)-1,1-d…

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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)	2.95	6.02	-60.64	2	3	1	51	288.477	7	↓ MOL2 SDF SMILES Flexibase

52951088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3R)-1,1-d…

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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)	2.95	6.4	-56.46	2	3	1	51	288.477	7	↓ MOL2 SDF SMILES Flexibase

52951440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	3.10	5.73	-57.94	2	3	1	51	288.477	6	↓ MOL2 SDF SMILES Flexibase

52951441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3S)-1,1-d…

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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)	3.10	5.95	-59.21	2	3	1	51	288.477	6	↓ MOL2 SDF SMILES Flexibase

52951442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-propan-1-amine (2S)-3-cyclopentyl-2-[(3R)-1,1-d…

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)	3.10	5.78	-58.13	2	3	1	51	288.477	6	↓ MOL2 SDF SMILES Flexibase

52951443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-propan-1-amine (2R)-3-cyclopentyl-2-[(3R)-1,1-d…

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)	3.10	6.16	-53.97	2	3	1	51	288.477	6	↓ MOL2 SDF SMILES Flexibase

52952033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]propyl]-2-methyl-propan-2-amine N-[(2S)-3-cyclopentyl-2-[(3S)-1,…

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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)	3.61	6.38	-52.71	2	3	1	51	302.504	6	↓ MOL2 SDF SMILES Flexibase

52952035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-3-cyclopentyl-2-[(3S)-1,1-dioxothiolan-3-yl]propyl]-2-methyl-propan-2-amine N-[(2R)-3-cyclopentyl-2-[(3S)-1,…

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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)	3.61	6.36	-57.61	2	3	1	51	302.504	6	↓ MOL2 SDF SMILES Flexibase

52952037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]propyl]-2-methyl-propan-2-amine N-[(2S)-3-cyclopentyl-2-[(3R)-1,…

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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)	3.61	6.31	-56.01	2	3	1	51	302.504	6	↓ MOL2 SDF SMILES Flexibase

52952039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-3-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]propyl]-2-methyl-propan-2-amine N-[(2R)-3-cyclopentyl-2-[(3R)-1,…

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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)	3.61	6.55	-52.33	2	3	1	51	302.504	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37919
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 = 37919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37919&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": "37919"        

    });
</script>

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