ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37079310

Analogs

49442281
49442282

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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)	1.83	6.16	-38.48	4	5	1	72	305.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	4.34	-36.98	3	5	0	79	304.419	5	↓ MOL2 SDF SMILES Flexibase

37079311

Analogs

49442281
49442282

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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)	1.83	6.1	-39	4	5	1	72	305.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	4.39	-35.76	3	5	0	79	304.419	5	↓ MOL2 SDF SMILES Flexibase

37079378

Analogs

42450213
48034187
48036768
48036771
49088805

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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)	1.86	5.92	-42.53	4	5	1	72	291.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	5.19	-39.54	3	5	0	79	290.392	5	↓ MOL2 SDF SMILES Flexibase

37080405

Analogs

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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)	1.45	5.67	-40.44	4	5	1	72	291.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.01	-35.74	3	5	0	79	290.392	4	↓ MOL2 SDF SMILES Flexibase

37080406

Analogs

49442281
49442282

Draw Identity 99% 90% 80% 70%

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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)	1.45	5.47	-41.23	4	5	1	72	291.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.89	-35.66	3	5	0	79	290.392	4	↓ MOL2 SDF SMILES Flexibase

37080471

Analogs

42450213
48034187
48036768
48036771
49088805

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	1.49	5.31	-42.37	4	5	1	72	277.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	4.5	-38.79	3	5	0	79	276.365	4	↓ MOL2 SDF SMILES Flexibase

37096693

Analogs

48034187
48036768
48036771
49088805
49398530

Draw Identity 99% 90% 80% 70%

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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)	2.37	6.62	-43	4	5	1	72	305.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.93	-39.07	3	5	0	79	304.419	6	↓ MOL2 SDF SMILES Flexibase

37598273

Analogs

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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)	0.77	7.71	-34.96	2	6	0	87	305.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	7.02	-56.4	1	6	-1	93	304.351	6	↓ MOL2 SDF SMILES Flexibase

42478323

Analogs

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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)	0.86	2.64	-44.14	5	6	1	93	307.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	1.95	-40.5	4	6	0	99	306.391	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137665
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 = 137665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137665&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": "137665"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results