ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13254858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-[(4-butylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]py 4-[[5-[(4-butylphenyl)amino]-1,3…

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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)	6.68	11.47	-49.28	2	7	-1	111	485.636	9	↓ MOL2 SDF SMILES Flexibase

13406437

Analogs

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Popular Name: 4-[[5-[(2-ethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]py 4-[[5-[(2-ethylphenyl)amino]-1,3…

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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)	5.68	10.11	-48.57	2	7	-1	111	457.582	7	↓ MOL2 SDF SMILES Flexibase

13407093

Analogs

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Popular Name: 4-[[5-[(2,6-diethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4- 4-[[5-[(2,6-diethylphenyl)amino]…

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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)	6.54	11.2	-48.78	2	7	-1	111	485.636	8	↓ MOL2 SDF SMILES Flexibase

13407148

Analogs

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Popular Name: 4-[[5-[(2-chloro-4,6-dimethyl-phenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H- 4-[[5-[(2-chloro-4,6-dimethyl-ph…

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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)	6.24	10.42	-50.3	2	7	-1	111	492.027	6	↓ MOL2 SDF SMILES Flexibase

13407214

Analogs

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Popular Name: 4-[[5-[(3-chloro-4-methyl-phenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thie 4-[[5-[(3-chloro-4-methyl-phenyl…

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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)	5.87	9.57	-47.39	2	7	-1	111	478	6	↓ MOL2 SDF SMILES Flexibase

13410473

Analogs

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Popular Name: 4-[[5-[(3-methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b] 4-[[5-[(3-methoxyphenyl)amino]-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)	4.84	7.75	-52.46	2	8	-1	120	459.554	7	↓ MOL2 SDF SMILES Flexibase

13411719

Analogs

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Popular Name: 4-[[5-[(2,3-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4 4-[[5-[(2,3-dimethylphenyl)amino…

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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)	5.61	9.91	-49.17	2	7	-1	111	457.582	6	↓ MOL2 SDF SMILES Flexibase

13411851

Analogs

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Popular Name: 4-[[5-[(3,4-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4 4-[[5-[(3,4-dimethylphenyl)amino…

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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)	5.64	9.69	-49.54	2	7	-1	111	457.582	6	↓ MOL2 SDF SMILES Flexibase

13412256

Analogs

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Popular Name: 4-[[5-[(2-fluorophenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]p 4-[[5-[(2-fluorophenyl)amino]-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)	4.93	8.65	-47.42	2	7	-1	111	447.518	6	↓ MOL2 SDF SMILES Flexibase

13412388

Analogs

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Popular Name: 3-methyl-6-oxo-4-[[5-(p-tolylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7H-thieno[5,4-b]pyridine-2 3-methyl-6-oxo-4-[[5-(p-tolylami…

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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)	5.26	9.14	-49.53	2	7	-1	111	443.555	6	↓ MOL2 SDF SMILES Flexibase

13412503

Analogs

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Popular Name: 4-[[5-[(4-isopropylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4- 4-[[5-[(4-isopropylphenyl)amino]…

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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)	6.32	10.37	-48.96	2	7	-1	111	471.609	7	↓ MOL2 SDF SMILES Flexibase

13413503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-[(2-methoxy-5-methyl-phenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thi 4-[[5-[(2-methoxy-5-methyl-pheny…

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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)	5.24	8.65	-49.22	2	8	-1	120	473.581	7	↓ MOL2 SDF SMILES Flexibase

13414043

Analogs

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Popular Name: 4-[[5-[(4-ethoxyphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]p 4-[[5-[(4-ethoxyphenyl)amino]-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)	5.24	8.68	-49.63	2	8	-1	120	473.581	8	↓ MOL2 SDF SMILES Flexibase

13414266

Analogs

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Popular Name: 4-[[5-[(2-methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b] 4-[[5-[(2-methoxyphenyl)amino]-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)	4.82	7.96	-49.2	2	8	-1	120	459.554	7	↓ MOL2 SDF SMILES Flexibase

13415148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[[5-(m-tolylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6-oxo-7H-thieno[5,4-b]pyridine-2 3-methyl-4-[[5-(m-tolylamino)-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)	5.24	9.13	-49.62	2	7	-1	111	443.555	6	↓ MOL2 SDF SMILES Flexibase

13415834

Analogs

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Popular Name: 4-[[5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4 4-[[5-[(2,6-dimethylphenyl)amino…

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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)	5.61	10.08	-48.77	2	7	-1	111	457.582	6	↓ MOL2 SDF SMILES Flexibase

13415874

Analogs

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Popular Name: 4-[[5-[(2-ethoxyphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]p 4-[[5-[(2-ethoxyphenyl)amino]-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)	5.20	8.91	-48.82	2	8	-1	120	473.581	8	↓ MOL2 SDF SMILES Flexibase

13416784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-[(2,4-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4 4-[[5-[(2,4-dimethylphenyl)amino…

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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)	5.64	10.02	-49.09	2	7	-1	111	457.582	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 117891
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 = 117891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=117891&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": "117891"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results