ZINC 12

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ZINC Item

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49569572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4,5-dihydrothiazol-2-amine N-[(1S)-3-(2-furyl)-1-methyl-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)	2.06	5.94	-30.57	2	3	1	39	225.337	5	↓ MOL2 SDF SMILES Flexibase

49569573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4,5-dihydrothiazol-2-amine N-[(1R)-3-(2-furyl)-1-methyl-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)	2.06	5.94	-29.84	2	3	1	39	225.337	5	↓ MOL2 SDF SMILES Flexibase

49569576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-ethyl-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-[(1S)-3-(2-furyl)…

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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)	2.92	7.47	-29.05	2	3	1	39	253.391	6	↓ MOL2 SDF SMILES Flexibase

49569577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-[(1S)-3-(2-furyl)…

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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)	2.92	7.47	-29.01	2	3	1	39	253.391	6	↓ MOL2 SDF SMILES Flexibase

49569578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-ethyl-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-[(1R)-3-(2-furyl)…

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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)	2.92	7.47	-28.39	2	3	1	39	253.391	6	↓ MOL2 SDF SMILES Flexibase

49569579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-[(1R)-3-(2-furyl)…

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)	2.92	7.47	-28.41	2	3	1	39	253.391	6	↓ MOL2 SDF SMILES Flexibase

49569580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4,4-dimethyl-5H-thiazol-2-amine N-[(1S)-3-(2-furyl)-1-methyl-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)	2.87	7.31	-28.09	2	3	1	39	253.391	5	↓ MOL2 SDF SMILES Flexibase

49569581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4,4-dimethyl-5H-thiazol-2-amine N-[(1R)-3-(2-furyl)-1-methyl-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)	2.87	7.31	-27.48	2	3	1	39	253.391	5	↓ MOL2 SDF SMILES Flexibase

49569586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-5-methyl-4,5-dihydrothiazol-2-amine (5R)-N-[(1S)-3-(2-furyl)-1-methy…

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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	6.66	-29.78	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-5-methyl-4,5-dihydrothiazol-2-amine (5S)-N-[(1S)-3-(2-furyl)-1-methy…

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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	6.66	-29.93	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-5-methyl-4,5-dihydrothiazol-2-amine (5R)-N-[(1R)-3-(2-furyl)-1-methy…

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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	6.66	-29.06	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-5-methyl-4,5-dihydrothiazol-2-amine (5S)-N-[(1R)-3-(2-furyl)-1-methy…

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)	2.42	6.66	-29.21	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4-methyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S)-3-(2-furyl)-1-methy…

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)	2.39	6.68	-29.48	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4-methyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S)-3-(2-furyl)-1-methy…

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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)	2.39	6.67	-29.11	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4-methyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R)-3-(2-furyl)-1-methy…

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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)	2.39	6.68	-28.84	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4-methyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R)-3-(2-furyl)-1-methy…

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)	2.39	6.67	-28.45	2	3	1	39	239.364	5	↓ MOL2 SDF SMILES Flexibase

49569594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S)-3-(2-furyl)-1-methy…

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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)	3.70	8.75	-29.72	2	3	1	39	281.445	7	↓ MOL2 SDF SMILES Flexibase

49569595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-3-(2-furyl)-1-methyl-propyl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S)-3-(2-furyl)-1-methy…

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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)	3.70	8.75	-29.73	2	3	1	39	281.445	7	↓ MOL2 SDF SMILES Flexibase

49569596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R)-3-(2-furyl)-1-methy…

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)	3.70	8.75	-29.11	2	3	1	39	281.445	7	↓ MOL2 SDF SMILES Flexibase

49569597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-3-(2-furyl)-1-methyl-propyl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R)-3-(2-furyl)-1-methy…

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)	3.70	8.75	-29.16	2	3	1	39	281.445	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 589517
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 = 589517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=589517&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": "589517"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results