ZINC 12

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ZINC Item

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69990696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]hexyl]cyclopropanamine N-[(2S)-2-ethyl-2-[(1-isopropylp…

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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)	4.59	10.36	-37.11	2	3	1	34	292.491	10	↓ MOL2 SDF SMILES Flexibase

69990697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-ethyl-2-[(1-isopropylpyrazol-3-yl)methyl]hexyl]cyclopropanamine N-[(2R)-2-ethyl-2-[(1-isopropylp…

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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)	4.59	10.36	-37.05	2	3	1	34	292.491	10	↓ MOL2 SDF SMILES Flexibase

70324865

Analogs

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Popular Name: N-[(2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-methyl-pentyl]cyclopropanamine N-[(2R)-2-[[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)	4.72	10.7	-39.32	2	3	1	34	292.491	10	↓ MOL2 SDF SMILES Flexibase

70324867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-methyl-pentyl]cyclopropanamine N-[(2S)-2-[[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)	4.72	10.18	-36.44	2	3	1	34	292.491	10	↓ MOL2 SDF SMILES Flexibase

70324868

Analogs

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Popular Name: N-[(2R)-4-methyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2R)-4-methyl-2-[[1-[(1R)-1-m…

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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)	4.22	9.87	-37.78	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70324870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-4-methyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2R)-4-methyl-2-[[1-[(1S)-1-m…

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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)	4.22	9.85	-37.89	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70324872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-4-methyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2S)-4-methyl-2-[[1-[(1R)-1-m…

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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)	4.22	9.89	-36.24	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70324874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-4-methyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2S)-4-methyl-2-[[1-[(1S)-1-m…

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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)	4.22	9.87	-36.34	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70324933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2S)-2-[[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)	4.51	10.02	-36.33	2	3	1	34	278.464	10	↓ MOL2 SDF SMILES Flexibase

70324936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2R)-2-[[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)	4.51	10.46	-37.95	2	3	1	34	278.464	10	↓ MOL2 SDF SMILES Flexibase

70325012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-3-methyl-butyl]cyclopropanamine N-[(2R)-2-[[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)	4.95	9.28	-36.19	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-3-methyl-butyl]cyclopropanamine N-[(2S)-2-[[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)	4.95	10.26	-34.94	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[1-(1-ethylpropyl)pyrazol-3-yl]-2,2-dimethyl-propyl]cyclopropanamine N-[3-[1-(1-ethylpropyl)pyrazol-3…

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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)	3.86	9.52	-35.02	2	3	1	34	264.437	8	↓ MOL2 SDF SMILES Flexibase

70325151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2,2-dimethyl-3-[1-[(1R)-1-methylpropyl]pyrazol-3-yl]propyl]cyclopropanamine N-[2,2-dimethyl-3-[1-[(1R)-1-met…

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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)	3.36	8.57	-35.91	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase

70325153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2,2-dimethyl-3-[1-[(1S)-1-methylpropyl]pyrazol-3-yl]propyl]cyclopropanamine N-[2,2-dimethyl-3-[1-[(1S)-1-met…

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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)	3.36	8.55	-35.96	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase

70325311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-pentyl]cyclopropanamine N-[(2S)-2-[[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)	4.75	10.48	-36.06	2	3	1	34	292.491	10	↓ MOL2 SDF SMILES Flexibase

70325313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-pentyl]cyclopropanamine N-[(2R)-2-[[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)	4.75	10.48	-36.32	2	3	1	34	292.491	10	↓ MOL2 SDF SMILES Flexibase

70325315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-methyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2S)-2-methyl-2-[[1-[(1S)-1-m…

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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)	4.25	9.76	-36.47	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-methyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2R)-2-methyl-2-[[1-[(1S)-1-m…

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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)	4.25	9.76	-36.85	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-methyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2S)-2-methyl-2-[[1-[(1R)-1-m…

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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)	4.25	9.76	-36.4	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-methyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pentyl]cyclopropanamine N-[(2R)-2-methyl-2-[[1-[(1R)-1-m…

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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)	4.25	9.76	-36.67	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]butyl]cyclopropanamine N-[2-ethyl-2-[[1-(1-ethylpropyl)…

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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)	4.53	10.17	-35.6	2	3	1	34	292.491	10	↓ MOL2 SDF SMILES Flexibase

70325402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-ethyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]butyl]cyclopropanamine N-[2-ethyl-2-[[1-[(1R)-1-methylp…

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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)	4.03	9.45	-35.95	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-ethyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]butyl]cyclopropanamine N-[2-ethyl-2-[[1-[(1S)-1-methylp…

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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)	4.03	9.44	-36.16	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-butyl]cyclopropanamine N-[(2R)-2-[[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)	4.19	9.96	-35.27	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

70325466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-butyl]cyclopropanamine N-[(2S)-2-[[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)	4.19	9.96	-34.93	2	3	1	34	278.464	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513782
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 = 513782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513782&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": "513782"        

    });
</script>

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