ZINC 12

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)	1.42	5.69	-33	2	5	1	53	296.435	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.5	-7.01	1	5	0	48	295.427	8	↓ MOL2 SDF SMILES Flexibase

69990743

Analogs

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Popular Name: N-[[(3R)-3-[(1-isopropylpyrazol-3-yl)methyl]tetrahydropyran-3-yl]methyl]-2-methoxy-ethanamine N-[[(3R)-3-[(1-isopropylpyrazol-…

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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)	1.42	5.75	-37.79	2	5	1	53	296.435	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.54	-6.68	1	5	0	48	295.427	8	↓ MOL2 SDF SMILES Flexibase

69997167

Analogs

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Popular Name: (3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-3-carboxylic (3R)-3-[[1-(1-ethylpropyl)pyrazo…

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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)	2.25	7.85	-50.77	0	5	-1	67	279.36	6	↓ MOL2 SDF SMILES Flexibase

69997168

Analogs

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Popular Name: (3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-3-carboxylic (3S)-3-[[1-(1-ethylpropyl)pyrazo…

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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)	2.25	8.54	-57.8	0	5	-1	67	279.36	6	↓ MOL2 SDF SMILES Flexibase

70325722

Analogs

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Popular Name: 1-[(3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-3-yl]-N-methyl-methanamine 1-[(3S)-3-[[1-(1-ethylpropyl)pyr…

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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)	2.79	7.08	-40.95	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325724

Analogs

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Popular Name: 1-[(3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-3-yl]-N-methyl-methanamine 1-[(3R)-3-[[1-(1-ethylpropyl)pyr…

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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)	2.79	7.07	-36.19	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]ethanamine N-[[(3S)-3-[[1-(1-ethylpropyl)py…

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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)	2.82	8.13	-33.85	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]ethanamine N-[[(3R)-3-[[1-(1-ethylpropyl)py…

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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)	2.82	8.21	-37.35	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]ethanamine N-[[(3S)-3-[[1-[(1R)-1-methylpro…

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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)	2.31	7.19	-33.91	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]ethanamine N-[[(3S)-3-[[1-[(1S)-1-methylpro…

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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)	2.31	7.2	-33.98	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325736

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]ethanamine N-[[(3R)-3-[[1-[(1R)-1-methylpro…

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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)	2.31	7.25	-38.41	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325738

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]ethanamine N-[[(3R)-3-[[1-[(1S)-1-methylpro…

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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)	2.31	7.23	-38.35	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325741

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-1-amine N-[[(3R)-3-[[1-[(1S)-1-methylpro…

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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)	2.82	7.99	-39.04	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325743

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-1-amine N-[[(3S)-3-[[1-[(1S)-1-methylpro…

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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)	2.82	7.96	-34.61	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325745

Analogs

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Popular Name: N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-1-amine N-[[(3R)-3-[[1-[(1R)-1-methylpro…

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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)	2.82	7.99	-39.15	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325746

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-1-amine N-[[(3S)-3-[[1-[(1R)-1-methylpro…

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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)	2.82	7.94	-34.6	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325748

Analogs

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Popular Name: N-[[(3S)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-2-amine N-[[(3S)-3-[[1-[(1R)-1-methylpro…

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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)	2.96	7.7	-32.79	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-2-amine N-[[(3S)-3-[[1-[(1S)-1-methylpro…

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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)	2.96	7.71	-32.82	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-2-amine N-[[(3R)-3-[[1-[(1R)-1-methylpro…

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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)	2.96	7.75	-37.14	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-3-yl]methyl]propan-2-amine N-[[(3R)-3-[[1-[(1S)-1-methylpro…

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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)	2.96	7.73	-37.07	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513790
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 = 513790 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513790&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": "513790"        

    });
</script>

ZINC 12

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