ZINC 12

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ZINC Item

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20128156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine 4-methyl-N-[2-([1,2,4]triazolo[4…

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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)	2.51	9.39	-56.63	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine 4-ethyl-N-[2-([1,2,4]triazolo[4,…

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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)	3.20	10.39	-54.48	2	4	1	47	273.404	5	↓ MOL2 SDF SMILES Flexibase

20128167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1S,2R)-2-methyl-N-[2-([1,2,4]tr…

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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)	2.98	9.39	-55.78	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1S,2S)-2-methyl-N-[2-([1,2,4]tr…

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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)	2.98	9.45	-54.77	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1R,2R)-2-methyl-N-[2-([1,2,4]tr…

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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)	2.98	9.45	-54.76	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1R,2S)-2-methyl-N-[2-([1,2,4]tr…

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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)	2.98	9.39	-56.01	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1R,3R)-3-methyl-N-[2-([1,2,4]tr…

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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)	2.75	9.15	-56.52	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1R,3S)-3-methyl-N-[2-([1,2,4]tr…

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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)	2.75	9.39	-56.58	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1S,3R)-3-methyl-N-[2-([1,2,4]tr…

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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)	2.75	9.39	-56.72	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1S,3S)-3-methyl-N-[2-([1,2,4]tr…

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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)	2.75	9.15	-56.62	2	4	1	47	259.377	4	↓ MOL2 SDF SMILES Flexibase

20128175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (2R,6R)-2,6-dimethyl-N-[2-([1,2,…

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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)	3.22	9.94	-53.09	2	4	1	47	273.404	4	↓ MOL2 SDF SMILES Flexibase

20128176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6S)-2,6-dimethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (2R,6S)-2,6-dimethyl-N-[2-([1,2,…

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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)	3.22	10.43	-51.41	2	4	1	47	273.404	4	↓ MOL2 SDF SMILES Flexibase

20128177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (2S,6S)-2,6-dimethyl-N-[2-([1,2,…

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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)	3.22	9.93	-53.24	2	4	1	47	273.404	4	↓ MOL2 SDF SMILES Flexibase

20128254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-3,3,5-trimethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1R,5S)-3,3,5-trimethyl-N-[2-([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)	3.40	10.2	-58.02	2	4	1	47	287.431	4	↓ MOL2 SDF SMILES Flexibase

20128255

Analogs

36882440
42164031

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-3,3,5-trimethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1R,5R)-3,3,5-trimethyl-N-[2-([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)	3.40	10.25	-57.86	2	4	1	47	287.431	4	↓ MOL2 SDF SMILES Flexibase

20128256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-3,3,5-trimethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1S,5S)-3,3,5-trimethyl-N-[2-([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)	3.40	10.25	-57.9	2	4	1	47	287.431	4	↓ MOL2 SDF SMILES Flexibase

20128257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-3,3,5-trimethyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine (1S,5R)-3,3,5-trimethyl-N-[2-([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)	3.40	10.21	-57.9	2	4	1	47	287.431	4	↓ MOL2 SDF SMILES Flexibase

20128261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexanamine N-[2-([1,2,4]triazolo[4,5-a]pyri…

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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)	2.74	8.78	-56.12	2	4	1	47	245.35	4	↓ MOL2 SDF SMILES Flexibase

20128280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]cyclohexan-1-amine 4-propyl-N-[2-([1,2,4]triazolo[4…

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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)	3.76	10.8	-56.86	2	4	1	47	287.431	6	↓ MOL2 SDF SMILES Flexibase

37229156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1S,2R)-2-methoxy-N-[2-([1,2,4]t…

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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)	2.21	7.97	-53.68	2	5	1	56	275.376	5	↓ MOL2 SDF SMILES Flexibase

37229157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1S,2S)-2-methoxy-N-[2-([1,2,4]t…

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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)	2.21	7.85	-50.07	2	5	1	56	275.376	5	↓ MOL2 SDF SMILES Flexibase

37229158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1R,2R)-2-methoxy-N-[2-([1,2,4]t…

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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)	2.21	7.86	-52.17	2	5	1	56	275.376	5	↓ MOL2 SDF SMILES Flexibase

37229159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexanamine (1R,2S)-2-methoxy-N-[2-([1,2,4]t…

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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)	2.21	7.97	-51.38	2	5	1	56	275.376	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25283
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 = 25283 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25283&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": "25283"        

    });
</script>

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