ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

59211182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6R,7S)-7-[[(2E)-2-allyloxyimino…

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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)	0.20	4.59	-75.75	3	12	-1	176	544.62	10	↓ MOL2 SDF SMILES Flexibase

59211183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6R,7R)-7-[[(2E)-2-allyloxyimino…

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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)	0.20	4.8	-76.03	3	12	-1	176	544.62	10	↓ MOL2 SDF SMILES Flexibase

59211185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6S,7S)-7-[[(2E)-2-allyloxyimino…

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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)	0.20	4.8	-76.34	3	12	-1	176	544.62	10	↓ MOL2 SDF SMILES Flexibase

59211186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-allyloxyimino-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6S,7R)-7-[[(2E)-2-allyloxyimino…

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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)	0.20	4.58	-75.83	3	12	-1	176	544.62	10	↓ MOL2 SDF SMILES Flexibase

59211237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-oxo-3-[( (6R,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-1.20	4.82	-122.22	3	14	-2	216	561.583	10	↓ MOL2 SDF SMILES Flexibase

59211239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-oxo-3-[( (6S,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-1.20	4.61	-121.15	3	14	-2	216	561.583	10	↓ MOL2 SDF SMILES Flexibase

59211240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-oxo-3-[( (6R,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-1.20	4.59	-121.11	3	14	-2	216	561.583	10	↓ MOL2 SDF SMILES Flexibase

59211241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-oxo-3-[( (6S,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-1.20	4.85	-122.65	3	14	-2	216	561.583	10	↓ MOL2 SDF SMILES Flexibase

59211276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acet (6R,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.39	6.02	-122.21	3	14	-2	216	589.637	10	↓ MOL2 SDF SMILES Flexibase

59211277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acet (6R,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.39	6.24	-121.96	3	14	-2	216	589.637	10	↓ MOL2 SDF SMILES Flexibase

59211278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acet (6S,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.39	6.24	-122.32	3	14	-2	216	589.637	10	↓ MOL2 SDF SMILES Flexibase

59211279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acet (6S,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.39	6.01	-122.22	3	14	-2	216	589.637	10	↓ MOL2 SDF SMILES Flexibase

59211318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-hydroxy-4-oxo-butoxy)imino-acetyl]amino]-8-o (6R,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.66	5.78	-122.48	3	14	-2	216	589.637	12	↓ MOL2 SDF SMILES Flexibase

59211319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-hydroxy-4-oxo-butoxy)imino-acetyl]amino]-8-o (6S,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.66	5.57	-122.14	3	14	-2	216	589.637	12	↓ MOL2 SDF SMILES Flexibase

59211320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-hydroxy-4-oxo-butoxy)imino-acetyl]amino]-8-o (6R,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.66	5.55	-122.01	3	14	-2	216	589.637	12	↓ MOL2 SDF SMILES Flexibase

59211322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-hydroxy-4-oxo-butoxy)imino-acetyl]amino]-8-o (6S,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.66	5.81	-122.91	3	14	-2	216	589.637	12	↓ MOL2 SDF SMILES Flexibase

59211329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6R,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.45	3.06	-76.14	3	12	-1	176	518.582	8	↓ MOL2 SDF SMILES Flexibase

59211330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6R,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.45	3.27	-76.47	3	12	-1	176	518.582	8	↓ MOL2 SDF SMILES Flexibase

59211331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6S,7S)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.45	3.28	-76.61	3	12	-1	176	518.582	8	↓ MOL2 SDF SMILES Flexibase

59211333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-[(E)-2-(3-py (6S,7R)-7-[[(2E)-2-(5-amino-1,2,…

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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)	-0.45	3.05	-76.25	3	12	-1	176	518.582	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 194641
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 = 194641 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=194641&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": "194641"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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