ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54426061

Analogs

8741429
8741430

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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)	3.47	9.91	-40.06	4	6	1	77	322.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.46	-17.24	3	6	0	77	321.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.96	-37.99	4	6	1	79	322.392	4	↓ MOL2 SDF SMILES Flexibase

54426063

Analogs

8741429
8741430

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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)	3.47	9.9	-40.04	4	6	1	77	322.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.45	-17.2	3	6	0	77	321.384	4	↓ MOL2 SDF SMILES Flexibase

54426080

Analogs

9013899

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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)	3.84	9.91	-41.39	4	5	1	67	333.202	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.47	-17.3	3	5	0	68	332.194	1	↓ MOL2 SDF SMILES Flexibase

54426082

Analogs

9013899

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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)	3.84	9.91	-41.38	4	5	1	67	333.202	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.47	-17.31	3	5	0	68	332.194	1	↓ MOL2 SDF SMILES Flexibase

13282085

Analogs

12523706

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	2.49	9.6	-49.92	4	8	1	113	309.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.17	-19.44	3	8	0	114	308.301	2	↓ MOL2 SDF SMILES Flexibase

13282086

Analogs

12523706

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Popular Name:

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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)	2.49	9.61	-50.02	4	8	1	113	309.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.17	-19.48	3	8	0	114	308.301	2	↓ MOL2 SDF SMILES Flexibase

54681294

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)	2.70	10.86	-47.55	4	8	1	113	345.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.18	-19.93	3	8	0	114	344.281	2	↓ MOL2 SDF SMILES Flexibase

54681296

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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)	2.70	10.86	-47.6	4	8	1	113	345.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.28	-19.91	3	8	0	114	344.281	2	↓ MOL2 SDF SMILES Flexibase

69058073

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)	2.77	9.66	-43.4	4	6	1	77	318.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.2	-21.33	3	6	0	77	317.352	3	↓ MOL2 SDF SMILES Flexibase

69058074

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)	2.77	9.66	-43.35	4	6	1	77	318.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.71	-41.68	4	6	1	79	318.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.21	-21.31	3	6	0	77	317.352	3	↓ MOL2 SDF SMILES Flexibase

69159083

Analogs

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Popular Name: methyl methyl

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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)	3.23	11.15	-46.68	4	8	1	103	380.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	10.69	-21.93	3	8	0	104	379.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	11.19	-44.89	4	8	1	105	380.428	5	↓ MOL2 SDF SMILES Flexibase

69159084

Analogs

8741429
8741430

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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)	2.84	8.98	-41.88	4	7	1	86	352.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	9.03	-39.86	4	7	1	88	352.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.53	-18.78	3	7	0	87	351.41	6	↓ MOL2 SDF SMILES Flexibase

66738779

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)	2.76	9.44	-48	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.98	-24.57	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase

66738781

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)	2.76	9.44	-49.44	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.99	-22	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	9.48	-47.03	4	7	1	103	333.375	3	↓ MOL2 SDF SMILES Flexibase

66738783

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)	2.76	9.44	-47.57	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.98	-24.22	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase

66738785

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)	2.76	9.44	-48.84	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.99	-21.44	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	9.48	-46.45	4	7	1	103	333.375	3	↓ MOL2 SDF SMILES Flexibase

67438670

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)	3.33	9.47	-45.46	4	5	1	67	316.747	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.03	-17.81	3	5	0	68	315.739	1	↓ MOL2 SDF SMILES Flexibase

67454081

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)	3.78	9.02	-44.02	4	6	1	77	364.763	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.58	-20.19	3	6	0	77	363.755	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.09	-42.4	4	6	1	79	364.763	3	↓ MOL2 SDF SMILES Flexibase

67454082

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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)	3.78	9.02	-44.06	4	6	1	77	364.763	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.58	-20.19	3	6	0	77	363.755	3	↓ MOL2 SDF SMILES Flexibase

67963353

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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)	3.04	10.43	-42	4	6	1	77	332.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	10.48	-40.24	4	6	1	79	332.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	9.98	-19.58	3	6	0	77	331.379	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124029
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 = 124029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124029&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": "124029"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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