ZINC 12

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ZINC Item

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3590184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-propoxy-isoxazole 5-[3-[2,6-dimethyl-4-(2-methylte…

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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)	4.10	7.59	-13.19	0	8	0	88	371.441	9	↓ MOL2 SDF SMILES Flexibase

3590186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-ethoxy-isoxazole 5-[3-[2,6-dimethyl-4-(2-methylte…

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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)	3.60	6.79	-13.37	0	8	0	88	357.414	8	↓ MOL2 SDF SMILES Flexibase

3590188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-methoxy-isoxazole 5-[3-[2,6-dimethyl-4-(2-methylte…

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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	5.92	-13.5	0	8	0	88	343.387	7	↓ MOL2 SDF SMILES Flexibase

3590192

Analogs

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Popular Name: (2S)-3-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]propane-1,2-diol (2S)-3-[5-[3-[2,6-dimethyl-4-(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)	2.18	3.57	-17.85	2	9	0	119	387.44	9	↓ MOL2 SDF SMILES Flexibase

3590194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]propane-1,2-diol (2R)-3-[5-[3-[2,6-dimethyl-4-(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)	2.18	3.73	-18.93	2	9	0	119	387.44	9	↓ MOL2 SDF SMILES Flexibase

3590197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]propan-2-ol (2R)-1-[5-[3-[2,6-dimethyl-4-(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)	3.19	6.66	-15.04	1	8	0	99	371.441	8	↓ MOL2 SDF SMILES Flexibase

3590199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]propan-2-ol (2S)-1-[5-[3-[2,6-dimethyl-4-(2-…

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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)	3.19	6.83	-16.31	1	8	0	99	371.441	8	↓ MOL2 SDF SMILES Flexibase

3590201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]propan-1-ol (1S)-1-[5-[3-[2,6-dimethyl-4-(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)	3.35	6.68	-14.71	1	8	0	99	371.441	8	↓ MOL2 SDF SMILES Flexibase

3590204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]propan-1-ol (1R)-1-[5-[3-[2,6-dimethyl-4-(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)	3.35	6.59	-15.63	1	8	0	99	371.441	8	↓ MOL2 SDF SMILES Flexibase

3590206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]ethanol (1R)-1-[5-[3-[2,6-dimethyl-4-(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)	2.85	5.84	-17.18	1	8	0	99	357.414	7	↓ MOL2 SDF SMILES Flexibase

3590208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]ethanol (1S)-1-[5-[3-[2,6-dimethyl-4-(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)	2.85	5.9	-14.93	1	8	0	99	357.414	7	↓ MOL2 SDF SMILES Flexibase

3590210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]ethanone 1-[5-[3-[2,6-dimethyl-4-(2-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)	3.18	8.39	-13.59	0	8	0	96	355.398	7	↓ MOL2 SDF SMILES Flexibase

3590213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]propan-1-ol 3-[5-[3-[2,6-dimethyl-4-(2-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)	3.10	6.65	-16.85	1	8	0	99	371.441	9	↓ MOL2 SDF SMILES Flexibase

3590214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]ethanol 2-[5-[3-[2,6-dimethyl-4-(2-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)	2.83	5.87	-15.19	1	8	0	99	357.414	8	↓ MOL2 SDF SMILES Flexibase

3590216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]methanol [5-[3-[2,6-dimethyl-4-(2-methylt…

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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)	2.62	5.17	-15.2	1	8	0	99	343.387	7	↓ MOL2 SDF SMILES Flexibase

3590221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-isobutyl-isoxazole 5-[3-[2,6-dimethyl-4-(2-methylte…

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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)	4.58	10.53	-12.54	0	7	0	79	369.469	8	↓ MOL2 SDF SMILES Flexibase

3590223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-isopropyl-isoxazole 5-[3-[2,6-dimethyl-4-(2-methylte…

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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)	4.32	9.79	-12.79	0	7	0	79	355.442	7	↓ MOL2 SDF SMILES Flexibase

3590225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazole 3-butyl-5-[3-[2,6-dimethyl-4-(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)	4.90	10.72	-12.61	0	7	0	79	369.469	9	↓ MOL2 SDF SMILES Flexibase

3590227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-propyl-isoxazole 5-[3-[2,6-dimethyl-4-(2-methylte…

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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)	4.34	9.94	-12.67	0	7	0	79	355.442	8	↓ MOL2 SDF SMILES Flexibase

3590229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-ethyl-isoxazole 5-[3-[2,6-dimethyl-4-(2-methylte…

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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)	3.84	9.17	-12.78	0	7	0	79	341.415	7	↓ MOL2 SDF SMILES Flexibase

3590231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[4-(2-butyltetrazol-5-yl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole 5-[3-[4-(2-butyltetrazol-5-yl)-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)	4.70	10.86	-11.98	0	7	0	79	369.469	9	↓ MOL2 SDF SMILES Flexibase

3590233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[2,6-dimethyl-4-(2-propyltetrazol-5-yl)phenoxy]propyl]-3-methyl-isoxazole 5-[3-[2,6-dimethyl-4-(2-propylte…

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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)	4.14	10.09	-11.97	0	7	0	79	355.442	8	↓ MOL2 SDF SMILES Flexibase

3590235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-[4-(2-ethyltetrazol-5-yl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole 5-[3-[4-(2-ethyltetrazol-5-yl)-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)	3.64	9.32	-12.55	0	7	0	79	341.415	7	↓ MOL2 SDF SMILES Flexibase

3590249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL 2,6-DIMETHYL-1-(3-[3-METHYL-5-IS…

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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)	3.26	3.76	-12.86	0	7	0	78	327.388	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 244934
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 = 244934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=244934&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": "244934"        

    });
</script>

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