ZINC 12

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ZINC Item

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62038183

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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)	3.22	8.12	-5.57	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.78	-44.46	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

62038184

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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)	3.22	8.52	-5.83	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.41	-44.93	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

62038185

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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)	3.22	8.59	-5.01	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.42	-44.93	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

62038186

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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)	3.22	8.58	-5.26	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.76	-44.37	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

53674275

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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)	2.41	5.31	-6.2	2	3	0	41	303.789	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	6.27	-49.91	3	3	1	46	304.797	4	↓ MOL2 SDF SMILES Flexibase

53674277

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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)	2.41	5.05	-6.61	2	3	0	41	303.789	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	6.29	-49.42	3	3	1	46	304.797	4	↓ MOL2 SDF SMILES Flexibase

53674279

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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)	2.41	5.18	-6.25	2	3	0	41	303.789	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	6.22	-49.47	3	3	1	46	304.797	4	↓ MOL2 SDF SMILES Flexibase

53674281

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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)	2.41	4.93	-6.89	2	3	0	41	303.789	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	6.19	-50	3	3	1	46	304.797	4	↓ MOL2 SDF SMILES Flexibase

69157738

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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)	0.60	2	-15.29	2	5	0	76	347.436	5	↓ MOL2 SDF SMILES Flexibase

69157739

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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)	0.60	2.03	-14.74	2	5	0	76	347.436	5	↓ MOL2 SDF SMILES Flexibase

69157740

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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)	0.60	2.27	-14.95	2	5	0	76	347.436	5	↓ MOL2 SDF SMILES Flexibase

69157741

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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)	0.60	2.29	-14.09	2	5	0	76	347.436	5	↓ MOL2 SDF SMILES Flexibase

55482925

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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)	1.85	4.86	-7.22	2	3	0	41	287.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	5.81	-43.41	3	3	1	46	288.342	4	↓ MOL2 SDF SMILES Flexibase

55482928

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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)	1.85	4.6	-7.78	2	3	0	41	287.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	5.86	-43.7	3	3	1	46	288.342	4	↓ MOL2 SDF SMILES Flexibase

55482934

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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)	1.85	4.76	-6.67	2	3	0	41	287.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	5.81	-43.64	3	3	1	46	288.342	4	↓ MOL2 SDF SMILES Flexibase

55482938

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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)	1.85	4.51	-7.49	2	3	0	41	287.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	5.76	-43.38	3	3	1	46	288.342	4	↓ MOL2 SDF SMILES Flexibase

37196023

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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)	3.67	8.26	-4.83	1	2	0	21	350.231	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.48	-51.38	2	2	1	26	351.239	4	↓ MOL2 SDF SMILES Flexibase

37196024

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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)	3.67	8.52	-4.88	1	2	0	21	350.231	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.49	-51.38	2	2	1	26	351.239	4	↓ MOL2 SDF SMILES Flexibase

37200153

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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)	3.62	8.24	-5.03	1	2	0	21	350.231	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.45	-44.53	2	2	1	26	351.239	4	↓ MOL2 SDF SMILES Flexibase

37200155

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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)	3.62	8.49	-5.51	1	2	0	21	350.231	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.45	-44.16	2	2	1	26	351.239	4	↓ MOL2 SDF SMILES Flexibase

37202195

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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)	3.51	8.2	-3.86	1	2	0	21	332.241	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.42	-45.93	2	2	1	26	333.249	4	↓ MOL2 SDF SMILES Flexibase

37202196

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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)	3.51	8.46	-3.74	1	2	0	21	332.241	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.41	-45.91	2	2	1	26	333.249	4	↓ MOL2 SDF SMILES Flexibase

37202201

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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	7.13	-5.51	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	8.07	-44.84	2	3	1	35	284.379	5	↓ MOL2 SDF SMILES Flexibase

37202202

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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	6.86	-5.42	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	8.08	-44.85	2	3	1	35	284.379	5	↓ MOL2 SDF SMILES Flexibase

37202205

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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)	3.98	8.65	-4.2	1	2	0	21	322.235	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	9.86	-50.4	2	2	1	26	323.243	4	↓ MOL2 SDF SMILES Flexibase

37202206

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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)	3.98	8.9	-3.99	1	2	0	21	322.235	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	9.86	-50.4	2	2	1	26	323.243	4	↓ MOL2 SDF SMILES Flexibase

37218277

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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)	4.18	8.71	-4.15	1	2	0	21	366.686	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	9.94	-50.16	2	2	1	26	367.694	4	↓ MOL2 SDF SMILES Flexibase

37218278

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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)	4.18	8.98	-4.18	1	2	0	21	366.686	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	9.93	-50.13	2	2	1	26	367.694	4	↓ MOL2 SDF SMILES Flexibase

37231504

Analogs

44675652
44675654
44675656
44675658

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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)	4.31	8.86	-3.64	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.94	-45.35	2	2	1	26	347.276	4	↓ MOL2 SDF SMILES Flexibase

37231505

Analogs

44675652
44675654
44675656
44675658

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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)	4.31	8.7	-3.67	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.94	-45.05	2	2	1	26	347.276	4	↓ MOL2 SDF SMILES Flexibase

37231506

Analogs

44675652
44675654
44675656
44675658

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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)	4.31	9.11	-3.5	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.95	-45.02	2	2	1	26	347.276	4	↓ MOL2 SDF SMILES Flexibase

37231507

Analogs

44675652
44675654
44675656
44675658

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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)	4.31	8.98	-3.81	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.96	-45.38	2	2	1	26	347.276	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18111
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 = 18111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18111&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": "18111"        

    });
</script>

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