ZINC 12

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54646140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-phenyl-N-(4-phenylthiazol-2-yl)-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan (2S)-3-phenyl-N-(4-phenylthiazol…

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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)	4.71	14.49	-14.81	1	6	0	79	487.625	6	↓ MOL2 SDF SMILES Flexibase

54646142

Analogs

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Popular Name: (2S)-3-phenyl-N-(4-phenylthiazol-2-yl)-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan (2S)-3-phenyl-N-(4-phenylthiazol…

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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)	4.71	14.59	-14.8	1	6	0	79	487.625	6	↓ MOL2 SDF SMILES Flexibase

54646164

Analogs

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Popular Name: (2R)-3-phenyl-N-[4-(p-tolyl)thiazol-2-yl]-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]oc (2R)-3-phenyl-N-[4-(p-tolyl)thia…

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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)	5.16	15.42	-14.63	1	6	0	79	501.652	6	↓ MOL2 SDF SMILES Flexibase

54646166

Analogs

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Popular Name: (2S)-3-phenyl-N-[4-(p-tolyl)thiazol-2-yl]-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]oc (2S)-3-phenyl-N-[4-(p-tolyl)thia…

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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)	5.16	15.61	-14.72	1	6	0	79	501.652	6	↓ MOL2 SDF SMILES Flexibase

54646167

Analogs

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Popular Name: (2R)-N-[5-methyl-4-(p-tolyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo (2R)-N-[5-methyl-4-(p-tolyl)thia…

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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)	5.38	15.99	-15.23	1	6	0	79	515.679	6	↓ MOL2 SDF SMILES Flexibase

54646170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[5-methyl-4-(p-tolyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo (2S)-N-[5-methyl-4-(p-tolyl)thia…

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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)	5.38	16.18	-15.28	1	6	0	79	515.679	6	↓ MOL2 SDF SMILES Flexibase

54646172

Analogs

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Popular Name: (2R)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2R)-N-[4-(4-ethoxyphenyl)thiazo…

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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)	5.15	14.99	-15.17	1	7	0	89	531.678	8	↓ MOL2 SDF SMILES Flexibase

54646173

Analogs

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Popular Name: (2S)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2S)-N-[4-(4-ethoxyphenyl)thiazo…

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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)	5.15	15	-15.32	1	7	0	89	531.678	8	↓ MOL2 SDF SMILES Flexibase

54646322

Analogs

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Popular Name: (2S)-N-[4-(4-chlorophenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2S)-N-[4-(4-chlorophenyl)thiazo…

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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)	5.39	15.01	-13.96	1	6	0	79	522.07	6	↓ MOL2 SDF SMILES Flexibase

54646324

Analogs

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Popular Name: (2S)-N-[4-(4-chlorophenyl)thiazol-2-yl]-3-phenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2S)-N-[4-(4-chlorophenyl)thiazo…

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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)	5.39	15.11	-14.05	1	6	0	79	522.07	6	↓ MOL2 SDF SMILES Flexibase

54646325

Analogs

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Popular Name: (2S)-N-[4-(4-fluorophenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2S)-N-[4-(4-fluorophenyl)thiazo…

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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)	4.88	14.56	-14.5	1	6	0	79	505.615	6	↓ MOL2 SDF SMILES Flexibase

54646327

Analogs

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Popular Name: (2S)-N-[4-(4-fluorophenyl)thiazol-2-yl]-3-phenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2S)-N-[4-(4-fluorophenyl)thiazo…

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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)	4.88	14.66	-14.46	1	6	0	79	505.615	6	↓ MOL2 SDF SMILES Flexibase

54646329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[ (2S)-N-[4-(4-methoxyphenyl)thiaz…

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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)	4.77	13.79	-15.45	1	7	0	89	517.651	7	↓ MOL2 SDF SMILES Flexibase

54646331

Analogs

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Popular Name: (2S)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-3-phenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[ (2S)-N-[4-(4-methoxyphenyl)thiaz…

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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)	4.77	13.89	-15.5	1	7	0	89	517.651	7	↓ MOL2 SDF SMILES Flexibase

54646333

Analogs

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Popular Name: (2R)-N-[4-(3,4-dimethylphenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyc (2R)-N-[4-(3,4-dimethylphenyl)th…

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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)	5.54	15.99	-14.95	1	6	0	79	515.679	6	↓ MOL2 SDF SMILES Flexibase

54646336

Analogs

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Popular Name: (2S)-N-[4-(3,4-dimethylphenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyc (2S)-N-[4-(3,4-dimethylphenyl)th…

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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)	5.54	15.99	-14.98	1	6	0	79	515.679	6	↓ MOL2 SDF SMILES Flexibase

54646338

Analogs

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Popular Name: (2R)-N-(5-methyl-4-phenyl-thiazol-2-yl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2R)-N-(5-methyl-4-phenyl-thiazo…

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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)	4.93	15.34	-15.18	1	6	0	79	501.652	6	↓ MOL2 SDF SMILES Flexibase

54646340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-methyl-4-phenyl-thiazol-2-yl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3 (2S)-N-(5-methyl-4-phenyl-thiazo…

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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)	4.93	15.37	-15.26	1	6	0	79	501.652	6	↓ MOL2 SDF SMILES Flexibase

54646397

Analogs

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Popular Name: (2S)-N-[4-(2-methoxyphenyl)thiazol-2-yl]-3-phenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[ (2S)-N-[4-(2-methoxyphenyl)thiaz…

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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	14.27	-17.11	1	7	0	89	517.651	7	↓ MOL2 SDF SMILES Flexibase

54646399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[4-(2-methoxyphenyl)thiazol-2-yl]-3-phenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[ (2S)-N-[4-(2-methoxyphenyl)thiaz…

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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	14.36	-17.18	1	7	0	89	517.651	7	↓ MOL2 SDF SMILES Flexibase

54646404

Analogs

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Popular Name: (2R)-N-[4-(4-fluorophenyl)-5-methyl-thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-az (2R)-N-[4-(4-fluorophenyl)-5-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)	5.10	15.41	-14.41	1	6	0	79	519.642	6	↓ MOL2 SDF SMILES Flexibase

54646406

Analogs

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Popular Name: (2S)-N-[4-(4-fluorophenyl)-5-methyl-thiazol-2-yl]-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-az (2S)-N-[4-(4-fluorophenyl)-5-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)	5.10	15.43	-14.49	1	6	0	79	519.642	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 130623
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 = 130623 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=130623&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": "130623"        

    });
</script>

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Structural Results Found: (before additional filtering)

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