ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50245627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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)	-0.54	0.84	-55.39	3	4	1	57	199.274	2	↓ MOL2 SDF SMILES Flexibase

50245628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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)	-0.54	0.83	-55.59	3	4	1	57	199.274	2	↓ MOL2 SDF SMILES Flexibase

50245629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(3S)-tetrahydrofuran-3-yl]methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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)	-0.54	0.86	-55.02	3	4	1	57	199.274	2	↓ MOL2 SDF SMILES Flexibase

50245630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(3S)-tetrahydrofuran-3-yl]methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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)	-0.54	0.86	-54.82	3	4	1	57	199.274	2	↓ MOL2 SDF SMILES Flexibase

62914143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(3R)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(3R)-tetrahydro…

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)	0.14	3.83	-53.81	0	5	-1	70	226.252	2	↓ MOL2 SDF SMILES Flexibase

62914144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(3R)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(3R)-tetrahydro…

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)	0.14	3.92	-55.15	0	5	-1	70	226.252	2	↓ MOL2 SDF SMILES Flexibase

62914145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(3S)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(3S)-tetrahydro…

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)	0.14	3.86	-51.1	0	5	-1	70	226.252	2	↓ MOL2 SDF SMILES Flexibase

62914146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[(3S)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(3S)-tetrahydro…

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)	0.14	3.9	-55.63	0	5	-1	70	226.252	2	↓ MOL2 SDF SMILES Flexibase

62916877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(3R)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(3R)-tetrahydrof…

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)	0.48	4.51	-48.64	0	5	-1	70	240.279	3	↓ MOL2 SDF SMILES Flexibase

62916879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(3R)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(3R)-tetrahydrof…

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)	0.48	4.42	-54.4	0	5	-1	70	240.279	3	↓ MOL2 SDF SMILES Flexibase

62916882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(3S)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(3S)-tetrahydrof…

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)	0.48	4.48	-45.73	0	5	-1	70	240.279	3	↓ MOL2 SDF SMILES Flexibase

62916885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[(3S)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(3S)-tetrahydrof…

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)	0.48	4.39	-54.79	0	5	-1	70	240.279	3	↓ MOL2 SDF SMILES Flexibase

62923538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-[(3R)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-propyl-1-[(3R)-tetrahydro…

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)	1.04	5.27	-48.98	0	5	-1	70	254.306	4	↓ MOL2 SDF SMILES Flexibase

62923540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-[(3R)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-propyl-1-[(3R)-tetrahydro…

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)	1.04	5.17	-54.73	0	5	-1	70	254.306	4	↓ MOL2 SDF SMILES Flexibase

62923541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-[(3S)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3S)-3-propyl-1-[(3S)-tetrahydro…

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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)	1.04	5.25	-46.02	0	5	-1	70	254.306	4	↓ MOL2 SDF SMILES Flexibase

62923544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-[(3S)-tetrahydrofuran-3-carbonyl]pyrrolidine-3-carboxylic (3R)-3-propyl-1-[(3S)-tetrahydro…

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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)	1.04	5.15	-55.21	0	5	-1	70	254.306	4	↓ MOL2 SDF SMILES Flexibase

69809602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [(2S)-2-[[2-methoxyethyl(methyl)…

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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)	0.55	4.48	-37.17	1	5	1	43	271.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	4.17	-7.8	0	5	0	42	270.373	6	↓ MOL2 SDF SMILES Flexibase

69809604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [(2R)-2-[[2-methoxyethyl(methyl)…

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)	0.55	4.4	-36.29	1	5	1	43	271.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	4.1	-7.26	0	5	0	42	270.373	6	↓ MOL2 SDF SMILES Flexibase

42434352

Analogs

42434353
42434354
42434355

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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)	-0.09	0.41	-9.6	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

42434353

Analogs

42434354
42434355
42434352

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [(2S)-2-(hydroxymethyl)pyrrolidi…

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)	-0.09	0.42	-9.22	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

42434354

Analogs

42434355
42434352
42434353

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(3S)-tetrahydrofuran-3-yl]methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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)	-0.09	0.41	-8.43	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

42434355

Analogs

42434352
42434353
42434354

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(3S)-tetrahydrofuran-3-yl]methanone [(2S)-2-(hydroxymethyl)pyrrolidi…

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)	-0.09	0.44	-8.73	1	4	0	50	199.25	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10367
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 = 10367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10367&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": "10367"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results