ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

60021255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-3-[[5-[[(2-aminoacetyl)-tert-butoxycarbonyl-amino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmeth (6R,7R)-3-[[5-[[(2-aminoacetyl)-…

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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)	-1.05	5.57	-92.83	4	13	0	190	604.758	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	5.17	-70.72	3	13	-1	188	603.75	12	↓ MOL2 SDF SMILES Flexibase

60021257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-[[(2-aminoacetyl)-tert-butoxycarbonyl-amino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmeth (6S,7R)-3-[[5-[[(2-aminoacetyl)-…

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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)	-1.05	5.33	-94.46	4	13	0	190	604.758	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	4.93	-72.6	3	13	-1	188	603.75	12	↓ MOL2 SDF SMILES Flexibase

60021260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-[[(2-aminoacetyl)-tert-butoxycarbonyl-amino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmeth (6R,7S)-3-[[5-[[(2-aminoacetyl)-…

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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)	-1.05	5.33	-94.81	4	13	0	190	604.758	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	4.93	-73.1	3	13	-1	188	603.75	12	↓ MOL2 SDF SMILES Flexibase

60021262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-[[(2-aminoacetyl)-tert-butoxycarbonyl-amino]methyl]-1,3,4-thiadiazol-2-yl]sulfanylmeth (6S,7S)-3-[[5-[[(2-aminoacetyl)-…

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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)	-1.05	5.57	-92.9	4	13	0	190	604.758	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.05	5.17	-70.93	3	13	-1	188	603.75	12	↓ MOL2 SDF SMILES Flexibase

60021271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[(2-methylsulfanylacetyl)amino]-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2- (6R,7S)-7-[(2-methylsulfanylacet…

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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)	-3.38	0.8	-104.19	3	12	-1	189	540.672	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.38	-0.67	-121.67	2	12	-2	185	539.664	11	↓ MOL2 SDF SMILES Flexibase

60021272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[(2-methylsulfanylacetyl)amino]-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2- (6R,7R)-7-[(2-methylsulfanylacet…

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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)	-3.38	1.02	-102.66	3	12	-1	189	540.672	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.38	-0.46	-119.61	2	12	-2	185	539.664	11	↓ MOL2 SDF SMILES Flexibase

60021273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[(2-methylsulfanylacetyl)amino]-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2- (6S,7S)-7-[(2-methylsulfanylacet…

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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)	-3.38	1.03	-102.77	3	12	-1	189	540.672	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.38	-0.45	-119.61	2	12	-2	185	539.664	11	↓ MOL2 SDF SMILES Flexibase

60021274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[(2-methylsulfanylacetyl)amino]-8-oxo-3-[[5-[(sulfomethylamino)methyl]-1,3,4-thiadiazol-2- (6S,7R)-7-[(2-methylsulfanylacet…

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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)	-3.38	0.8	-103.73	3	12	-1	189	540.672	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.38	-0.68	-120.91	2	12	-2	185	539.664	11	↓ MOL2 SDF SMILES Flexibase

60021303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-4-acetamido-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabi (4S,6S)-4-acetamido-3-[[5-(hydro…

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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)	-0.90	0.98	-65.34	2	9	-1	136	401.471	6	↓ MOL2 SDF SMILES Flexibase

60021304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6S)-4-acetamido-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabi (4R,6S)-4-acetamido-3-[[5-(hydro…

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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)	-0.90	0.95	-68.01	2	9	-1	136	401.471	6	↓ MOL2 SDF SMILES Flexibase

60021305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-4-acetamido-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabi (4S,6R)-4-acetamido-3-[[5-(hydro…

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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)	-0.90	0.82	-64.58	2	9	-1	136	401.471	6	↓ MOL2 SDF SMILES Flexibase

60021306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-4-acetamido-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabi (4R,6R)-4-acetamido-3-[[5-(hydro…

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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)	-0.90	1.49	-67.51	2	9	-1	136	401.471	6	↓ MOL2 SDF SMILES Flexibase

2803251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-butyramido-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-azabicyclo[4.2 (6R,7R)-7-butyramido-8-keto-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)	0.88	5.87	-66.84	1	8	-1	115	413.526	7	↓ MOL2 SDF SMILES Flexibase

2803252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-butyramido-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-azabicyclo[4.2 (6R,7S)-7-butyramido-8-keto-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)	0.88	5.64	-68.34	1	8	-1	115	413.526	7	↓ MOL2 SDF SMILES Flexibase

2803253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-butyramido-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-azabicyclo[4.2 (6S,7R)-7-butyramido-8-keto-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)	0.88	5.63	-67.97	1	8	-1	115	413.526	7	↓ MOL2 SDF SMILES Flexibase

2803254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-butyramido-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-azabicyclo[4.2 (6S,7S)-7-butyramido-8-keto-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)	0.88	5.86	-66.94	1	8	-1	115	413.526	7	↓ MOL2 SDF SMILES Flexibase

2805503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-(2-ethylbutanoylamino)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-az (6R,7R)-7-(2-ethylbutanoylamino)…

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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)	1.57	6.06	-71.38	1	8	-1	115	441.58	8	↓ MOL2 SDF SMILES Flexibase

2805504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-(2-ethylbutanoylamino)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-az (6R,7S)-7-(2-ethylbutanoylamino)…

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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)	1.57	6.47	-64.56	1	8	-1	115	441.58	8	↓ MOL2 SDF SMILES Flexibase

2805505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(2-ethylbutanoylamino)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-az (6S,7R)-7-(2-ethylbutanoylamino)…

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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)	1.57	5.81	-71.11	1	8	-1	115	441.58	8	↓ MOL2 SDF SMILES Flexibase

2805506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-(2-ethylbutanoylamino)-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-az (6S,7S)-7-(2-ethylbutanoylamino)…

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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)	1.57	6.91	-63.44	1	8	-1	115	441.58	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197316
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 = 197316 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197316&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": "197316"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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