ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37196041

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)	3.96	9.32	-4.76	1	1	0	12	287.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.55	-50.14	2	1	1	17	288.411	4	↓ MOL2 SDF SMILES Flexibase

37196042

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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)	3.96	9.71	-4.68	1	1	0	12	287.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.55	-50.17	2	1	1	17	288.411	4	↓ MOL2 SDF SMILES Flexibase

37198186

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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)	3.85	8.56	-5.3	1	2	0	21	299.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	9.77	-47.74	2	2	1	26	300.447	5	↓ MOL2 SDF SMILES Flexibase

37198187

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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)	3.85	8.94	-5.17	1	2	0	21	299.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	9.77	-47.73	2	2	1	26	300.447	5	↓ MOL2 SDF SMILES Flexibase

37200176

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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)	3.91	9.29	-4.4	1	1	0	12	287.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	10.51	-42.74	2	1	1	17	288.411	4	↓ MOL2 SDF SMILES Flexibase

37200177

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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)	3.91	9.67	-4.28	1	1	0	12	287.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	10.51	-43.21	2	1	1	17	288.411	4	↓ MOL2 SDF SMILES Flexibase

37201125

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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)	5.08	10.17	-3.59	1	1	0	12	338.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	11.4	-45.81	2	1	1	17	339.311	4	↓ MOL2 SDF SMILES Flexibase

37201126

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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)	5.08	10.56	-3.62	1	1	0	12	338.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	11.4	-46.32	2	1	1	17	339.311	4	↓ MOL2 SDF SMILES Flexibase

37202226

Analogs

37777181
37777182
37777183
37777184

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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)	3.79	9.26	-3.77	1	1	0	12	269.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	10.47	-44.65	2	1	1	17	270.421	4	↓ MOL2 SDF SMILES Flexibase

37202227

Analogs

37777181
37777182
37777183
37777184

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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)	3.79	9.64	-3.54	1	1	0	12	269.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	10.47	-44.64	2	1	1	17	270.421	4	↓ MOL2 SDF SMILES Flexibase

37218295

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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)	4.47	9.78	-4.11	1	1	0	12	303.858	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	11	-48.88	2	1	1	17	304.866	4	↓ MOL2 SDF SMILES Flexibase

37218296

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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)	4.47	10.16	-3.98	1	1	0	12	303.858	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	11	-48.89	2	1	1	17	304.866	4	↓ MOL2 SDF SMILES Flexibase

37231536

Analogs

37777181
37777182
37777183
37777184
44675706

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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)	4.59	9.93	-3.46	1	1	0	12	283.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	10.98	-43.53	2	1	1	17	284.448	4	↓ MOL2 SDF SMILES Flexibase

37231537

Analogs

37777181
37777182
37777183
37777184

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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)	4.59	9.77	-3.62	1	1	0	12	283.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	10.99	-43.41	2	1	1	17	284.448	4	↓ MOL2 SDF SMILES Flexibase

37231538

Analogs

37777181
37777182
37777183
37777184

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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)	4.59	10.31	-3.27	1	1	0	12	283.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	10.99	-43.38	2	1	1	17	284.448	4	↓ MOL2 SDF SMILES Flexibase

37231539

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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)	4.59	10.17	-3.35	1	1	0	12	283.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	10.98	-43.55	2	1	1	17	284.448	4	↓ MOL2 SDF SMILES Flexibase

37274816

Analogs

37777181
37777182
37777183
37777184

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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)	4.80	10.22	-4.33	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	10.84	-42.07	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37274817

Analogs

37777181
37777182
37777183
37777184

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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)	4.80	10.6	-4.17	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	11.52	-41.91	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37274819

Analogs

37777181
37777182
37777183
37777184

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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)	4.80	10.86	-3.48	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	11.53	-41.92	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37274821

Analogs

37777181
37777182
37777183
37777184

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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)	4.80	10.79	-3.85	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	10.86	-42.03	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37292945

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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)	4.78	10.21	-4.58	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	10.83	-42.13	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37292946

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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)	4.78	10.59	-4.24	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	11.52	-39.21	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37292947

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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)	4.78	10.85	-3.51	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	11.52	-41.37	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37292948

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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)	4.78	10.78	-3.79	1	1	0	12	317.885	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.78	10.86	-38.77	2	1	1	17	318.893	4	↓ MOL2 SDF SMILES Flexibase

37293196

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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)	4.93	10.32	-4.27	1	1	0	12	362.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.93	10.95	-42.23	2	1	1	17	363.344	4	↓ MOL2 SDF SMILES Flexibase

37293197

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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)	4.93	10.7	-4.12	1	1	0	12	362.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.93	11.62	-42.07	2	1	1	17	363.344	4	↓ MOL2 SDF SMILES Flexibase

37293198

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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)	4.93	10.96	-3.46	1	1	0	12	362.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.93	11.63	-42.01	2	1	1	17	363.344	4	↓ MOL2 SDF SMILES Flexibase

37293199

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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)	4.93	10.9	-3.8	1	1	0	12	362.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.93	10.97	-42.12	2	1	1	17	363.344	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546452
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 = 546452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546452&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": "546452"        

    });
</script>

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