ZINC 12

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69863307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-propyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-propyl-N-[[(3S)-tetrah…

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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)	2.38	4.73	-42.68	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase

69863311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-propyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-propyl-N-[[(3S)-tetrah…

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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)	2.38	4.9	-42.04	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase

69863316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-propyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-propyl-N-[[(3S)-tetrah…

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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)	2.38	4.9	-42.46	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase

69863318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-propyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-propyl-N-[[(3S)-tetrah…

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)	2.38	4.73	-43.04	2	3	1	35	228.356	5	↓ MOL2 SDF SMILES Flexibase

69863321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-ethyl-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-ethyl-2-methyl-N-[[(3S…

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)	2.27	4.18	-42.79	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

69863323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-ethyl-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-ethyl-2-methyl-N-[[(3S…

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)	2.27	4.19	-42.95	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

69863327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-ethyl-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-ethyl-2-methyl-N-[[(3S…

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)	2.27	4.16	-43.34	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

69863335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-ethyl-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-ethyl-2-methyl-N-[[(3S…

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)	2.27	4.22	-43.1	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

69863339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,2-dimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (4R)-2,2-dimethyl-N-[[(3S)-tetra…

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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)	1.77	3.5	-42.81	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase

69863342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,2-dimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (4S)-2,2-dimethyl-N-[[(3S)-tetra…

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)	1.77	3.51	-43.16	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase

69863343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,2-dimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (4R)-2,2-dimethyl-N-[[(3R)-tetra…

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)	1.77	3.54	-43.95	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase

69863347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,2-dimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (4S)-2,2-dimethyl-N-[[(3R)-tetra…

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)	1.77	3.52	-43.64	2	3	1	35	214.329	3	↓ MOL2 SDF SMILES Flexibase

69863354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-ethyl-N-[[(3S)-tetrahy…

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)	1.82	3.95	-42.59	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase

69863362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-ethyl-N-[[(3S)-tetrahy…

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)	1.82	4.13	-41.85	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase

69863366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-ethyl-N-[[(3S)-tetrahy…

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)	1.82	4.13	-42.29	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase

69863368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-ethyl-N-[[(3S)-tetrahy…

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)	1.82	3.95	-42.95	2	3	1	35	214.329	4	↓ MOL2 SDF SMILES Flexibase

69863370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-methyl-N-[[(3S)-tetrah…

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)	1.32	3.13	-42.39	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase

69863372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-methyl-N-[[(3S)-tetrah…

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)	1.32	2.85	-42.16	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase

69863374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-methyl-N-[[(3S)-tetrah…

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)	1.32	2.85	-42.5	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase

69863376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-methyl-N-[[(3S)-tetrah…

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)	1.32	3.13	-42.72	2	3	1	35	200.302	3	↓ MOL2 SDF SMILES Flexibase

69863379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-isopropyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4R)-2-isopropyl-N-[[(3S)-tet…

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)	2.07	4.48	-42.93	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

69863380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-isopropyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4R)-2-isopropyl-N-[[(3S)-tet…

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)	2.07	4.72	-42.18	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

69863384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-isopropyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2S,4S)-2-isopropyl-N-[[(3S)-tet…

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)	2.07	4.66	-42.49	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

69863387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-isopropyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]tetrahydropyran-4-amine (2R,4S)-2-isopropyl-N-[[(3S)-tet…

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)	2.07	4.55	-43.21	2	3	1	35	228.356	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 484100
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 = 484100 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=484100&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": "484100"        

    });
</script>

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