ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

39763746

Analogs

1127434

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-[2-(3-acetylanilino)-2-oxo-ethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxy-ethyl]- N-[(1S)-1-[5-[2-(3-acetylanilino…

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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)	2.36	7.26	-23.17	3	9	0	126	501.996	10	↓ MOL2 SDF SMILES Flexibase

39763748

Analogs

1127434

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-[2-(3-acetylanilino)-2-oxo-ethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxy-ethyl]- N-[(1R)-1-[5-[2-(3-acetylanilino…

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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)	2.36	7.28	-23.14	3	9	0	126	501.996	10	↓ MOL2 SDF SMILES Flexibase

39763782

Analogs

9261729

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-ethyl-5-[(1S)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-h N-[(1S)-1-[4-ethyl-5-[(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)	3.17	8.23	-18.15	3	9	0	118	483.594	10	↓ MOL2 SDF SMILES Flexibase

39763783

Analogs

9261729

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-ethyl-5-[(1R)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-h N-[(1S)-1-[4-ethyl-5-[(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)	3.17	8.23	-18.05	3	9	0	118	483.594	10	↓ MOL2 SDF SMILES Flexibase

39763784

Analogs

9261729

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-ethyl-5-[(1S)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-h N-[(1R)-1-[4-ethyl-5-[(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)	3.17	8.25	-18.22	3	9	0	118	483.594	10	↓ MOL2 SDF SMILES Flexibase

39763785

Analogs

9261729

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-ethyl-5-[(1R)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-h N-[(1R)-1-[4-ethyl-5-[(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)	3.17	8.25	-18.11	3	9	0	118	483.594	10	↓ MOL2 SDF SMILES Flexibase

39763848

Analogs

687484

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydro 4-chloro-N-[(1S)-1-[4-ethyl-5-[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)	2.22	4.1	-15.19	4	9	0	129	475.958	9	↓ MOL2 SDF SMILES Flexibase

39763849

Analogs

687484

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydro 4-chloro-N-[(1R)-1-[4-ethyl-5-[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)	2.22	4.12	-15.23	4	9	0	129	475.958	9	↓ MOL2 SDF SMILES Flexibase

39763867

Analogs

9260441

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-allyl-5-[2-(3-hydroxyanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxy-be N-[[4-allyl-5-[2-(3-hydroxyanili…

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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)	1.67	5.83	-20.37	3	10	0	128	483.55	11	↓ MOL2 SDF SMILES Flexibase

1131957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[[5-[[2-(2,3-dimethylanilino)-2-keto-ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]benza 3-chloro-N-[[5-[[2-(2,3-dimethyl…

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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)	3.33	-1.21	-16.29	2	7	0	88	443.96	7	↓ MOL2 SDF SMILES Flexibase

1132222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-ethyl-5-[[2-keto-2-(2,4,5-trichloroanilino)ethyl]thio]-1,2,4-triazol-3-yl]ethyl]-4-meth N-[(1R)-1-[4-ethyl-5-[[2-keto-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)	5.15	11.86	-12.3	2	7	0	89	526.877	8	↓ MOL2 SDF SMILES Flexibase

1132224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-ethyl-5-[[2-keto-2-(2,4,5-trichloroanilino)ethyl]thio]-1,2,4-triazol-3-yl]ethyl]-4-meth N-[(1S)-1-[4-ethyl-5-[[2-keto-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)	5.15	11.88	-12.33	2	7	0	89	526.877	8	↓ MOL2 SDF SMILES Flexibase

1132309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[2-keto-2-[3-(trifluoromethyl)anilino]ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamid N-[[5-[[2-keto-2-[3-(trifluorome…

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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	9.03	-15.42	2	7	0	89	449.458	8	↓ MOL2 SDF SMILES Flexibase

1132369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-[[2-(4-bromo-2,3-dimethyl-anilino)-2-keto-ethyl]thio]-4-ethyl-1,2,4-triazol-3-yl]ethyl] N-[(1R)-1-[5-[[2-(4-bromo-2,3-di…

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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)	5.00	12.02	-15.26	2	7	0	89	550.91	8	↓ MOL2 SDF SMILES Flexibase

1132371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-[[2-(4-bromo-2,3-dimethyl-anilino)-2-keto-ethyl]thio]-4-ethyl-1,2,4-triazol-3-yl]ethyl] N-[(1S)-1-[5-[[2-(4-bromo-2,3-di…

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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)	5.00	12.05	-15.29	2	7	0	89	550.91	8	↓ MOL2 SDF SMILES Flexibase

1132382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-[[2-(4-bromo-2-isopropyl-anilino)-2-keto-ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]ethyl] N-[(1S)-1-[5-[[2-(4-bromo-2-isop…

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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)	4.64	12.08	-13.72	2	7	0	89	530.492	8	↓ MOL2 SDF SMILES Flexibase

1132385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-[[2-(4-bromo-2-isopropyl-anilino)-2-keto-ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]ethyl] N-[(1R)-1-[5-[[2-(4-bromo-2-isop…

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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)	4.64	12.1	-13.76	2	7	0	89	530.492	8	↓ MOL2 SDF SMILES Flexibase

1132399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-ethyl-5-[[2-(4-iodo-2,6-dimethyl-anilino)-2-keto-ethyl]thio]-1,2,4-triazol-3-yl]methyl]-4-meth N-[[4-ethyl-5-[[2-(4-iodo-2,6-di…

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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	12.28	-14.55	2	7	0	89	563.465	8	↓ MOL2 SDF SMILES Flexibase

62819188

Analogs

38535104

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-[2-(2-ethyl-6-methyl-anilino)-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methy N-[(1R)-1-[5-[2-(2-ethyl-6-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)	3.68	12.85	-12.8	2	7	0	89	483.613	9	↓ MOL2 SDF SMILES Flexibase

62819189

Analogs

38535106

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl]sulfanyl-1,2,4-tri 4-fluoro-N-[(1R)-2-methyl-1-[4-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)	3.68	11.23	-20.01	2	10	0	135	500.556	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1176
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 = 1176 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1176&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": "1176"        

    });
</script>

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Structural Results Found: (before additional filtering)

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