ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

60023467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-3-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6R,7S)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.59	3.95	-118.31	2	15	-2	212	564.558	10	↓ MOL2 SDF SMILES Flexibase

60023468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-3-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6S,7S)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.59	3.9	-119.77	2	15	-2	212	564.558	10	↓ MOL2 SDF SMILES Flexibase

60023469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-3-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6R,7R)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.59	3.87	-127.49	2	15	-2	212	564.558	10	↓ MOL2 SDF SMILES Flexibase

60023471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-3-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6S,7R)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.59	3.97	-124.87	2	15	-2	212	564.558	10	↓ MOL2 SDF SMILES Flexibase

60023472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-methyltetr (6R,7S)-7-[[(2R)-2-(3,4-dihydrox…

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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	1.65	-118.93	3	15	-2	223	550.531	9	↓ MOL2 SDF SMILES Flexibase

60023473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-methyltetr (6S,7S)-7-[[(2R)-2-(3,4-dihydrox…

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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	1.53	-120.52	3	15	-2	223	550.531	9	↓ MOL2 SDF SMILES Flexibase

60023476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-methyltetr (6R,7R)-7-[[(2R)-2-(3,4-dihydrox…

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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	1.48	-127.44	3	15	-2	223	550.531	9	↓ MOL2 SDF SMILES Flexibase

60023477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-(3,4-dihydroxyphenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-methyltetr (6S,7R)-7-[[(2R)-2-(3,4-dihydrox…

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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	1.6	-125.09	3	15	-2	223	550.531	9	↓ MOL2 SDF SMILES Flexibase

60023537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tetrazol (6R,7S)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.48	2.39	-183.31	2	14	-3	212	519.497	9	↓ MOL2 SDF SMILES Flexibase

60023538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tetrazol (6R,7R)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.48	1.77	-193.67	2	14	-3	212	519.497	9	↓ MOL2 SDF SMILES Flexibase

60023539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tetrazol (6S,7S)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.48	1.82	-183.51	2	14	-3	212	519.497	9	↓ MOL2 SDF SMILES Flexibase

60023540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-8-oxo-3-(2H-tetrazol (6S,7R)-7-[[(2R)-3-hydroxy-2-(4-…

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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)	-0.48	2.4	-196.54	2	14	-3	212	519.497	9	↓ MOL2 SDF SMILES Flexibase

60023541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-(2-fluoro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-meth (6R,7S)-7-[[(2R)-2-(2-fluoro-4-h…

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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)	-0.79	3.75	-116.61	2	14	-2	203	552.522	9	↓ MOL2 SDF SMILES Flexibase

60023542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-(2-fluoro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-meth (6S,7S)-7-[[(2R)-2-(2-fluoro-4-h…

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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)	-0.79	3.64	-118.37	2	14	-2	203	552.522	9	↓ MOL2 SDF SMILES Flexibase

60023543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-2-(2-fluoro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-meth (6R,7R)-7-[[(2R)-2-(2-fluoro-4-h…

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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)	-0.79	3.59	-124.3	2	14	-2	203	552.522	9	↓ MOL2 SDF SMILES Flexibase

60023544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-(2-fluoro-4-hydroxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-meth (6S,7R)-7-[[(2R)-2-(2-fluoro-4-h…

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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)	-0.79	3.71	-122.74	2	14	-2	203	552.522	9	↓ MOL2 SDF SMILES Flexibase

60023553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2S)-2-(4-acetoxy-3-methoxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6R,7R)-7-[[(2S)-2-(4-acetoxy-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)	-0.79	6.59	-122.77	1	16	-2	218	606.595	12	↓ MOL2 SDF SMILES Flexibase

60023554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-2-(4-acetoxy-3-methoxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6R,7R)-7-[[(2R)-2-(4-acetoxy-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)	-0.79	6.94	-132.71	1	16	-2	218	606.595	12	↓ MOL2 SDF SMILES Flexibase

60023555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2S)-2-(4-acetoxy-3-methoxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6R,7S)-7-[[(2S)-2-(4-acetoxy-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)	-0.79	7.26	-134.03	1	16	-2	218	606.595	12	↓ MOL2 SDF SMILES Flexibase

60023556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-(4-acetoxy-3-methoxy-phenyl)-3-hydroxy-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-met (6R,7S)-7-[[(2R)-2-(4-acetoxy-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)	-0.79	7.59	-124.56	1	16	-2	218	606.595	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197549
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 = 197549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197549&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": "197549"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results