ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36870306

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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)	0.02	1.21	-58.41	0	6	-1	91	272.302	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	3.7	-59.77	1	6	0	92	273.31	4	↓ MOL2 SDF SMILES Flexibase

36870307

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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)	0.02	1.41	-55.37	0	6	-1	91	272.302	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	3.74	-58.36	1	6	0	92	273.31	4	↓ MOL2 SDF SMILES Flexibase

52482808

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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)	0.00	0.45	-51.67	2	5	1	67	273.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.00	2.96	-128.49	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52482809

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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)	0.00	0.72	-54.74	2	5	1	67	273.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.00	2.99	-131.62	3	5	2	68	274.386	5	↓ MOL2 SDF SMILES Flexibase

52482810

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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)	0.38	1.31	-50.63	2	5	1	67	287.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.82	-129.07	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52482811

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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)	0.38	1.58	-53.6	2	5	1	67	287.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.85	-132.14	3	5	2	68	288.413	6	↓ MOL2 SDF SMILES Flexibase

52482812

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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)	0.88	2.06	-51.51	2	5	1	67	301.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.57	-131.13	3	5	2	68	302.44	7	↓ MOL2 SDF SMILES Flexibase

52482813

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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)	0.88	2.33	-54.49	2	5	1	67	301.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.61	-134.25	3	5	2	68	302.44	7	↓ MOL2 SDF SMILES Flexibase

52482814

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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)	0.68	1.83	-49.23	2	5	1	67	301.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.34	-125.92	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482815

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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)	0.68	2.1	-52.23	2	5	1	67	301.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.37	-129.42	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482818

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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)	-0.37	-1.42	-57.37	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	1.08	-134.76	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase

52482819

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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)	-0.37	-1.15	-60.6	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	1.12	-137.72	4	5	2	79	260.359	4	↓ MOL2 SDF SMILES Flexibase

52482854

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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)	-0.15	-0.24	-54.96	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	1.99	-116.8	4	5	2	79	274.386	4	↓ MOL2 SDF SMILES Flexibase

52482855

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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)	-0.15	-0.38	-55.19	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	2.02	-116.38	4	5	2	79	274.386	4	↓ MOL2 SDF SMILES Flexibase

52482946

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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)	0.23	1.31	-49.87	2	5	1	67	287.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	3.81	-114.62	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52482947

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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)	0.23	1.59	-49.43	2	5	1	67	287.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	3.85	-114.8	3	5	2	68	288.413	5	↓ MOL2 SDF SMILES Flexibase

52482948

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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	-49.13	2	5	1	67	301.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.66	-114.37	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482949

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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	2.3	-48.99	2	5	1	67	301.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.68	-111.64	3	5	2	68	302.44	6	↓ MOL2 SDF SMILES Flexibase

52482950

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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)	1.10	2.9	-50	2	5	1	67	315.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	5.41	-115.99	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482951

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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)	1.10	3.17	-49.48	2	5	1	67	315.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	5.46	-116.18	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482952

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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	2.68	-47.72	2	5	1	67	315.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	5.18	-113.96	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482953

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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	2.86	-47.59	2	5	1	67	315.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	5.27	-111.12	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482966

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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)	1.13	3	-52.61	2	5	1	67	315.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	5.48	-135.98	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482967

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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)	1.13	3.03	-54.34	2	5	1	67	315.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	5.3	-134.89	3	5	2	68	316.467	7	↓ MOL2 SDF SMILES Flexibase

52482968

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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)	1.19	2.26	-47.26	2	5	1	67	315.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.76	-125.1	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

52482969

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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)	1.19	2.5	-49.9	2	5	1	67	315.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.8	-128.82	3	5	2	68	316.467	6	↓ MOL2 SDF SMILES Flexibase

62962560

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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)	-0.92	-1.02	-61.4	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	-1.72	-12.94	2	5	0	77	258.343	4	↓ MOL2 SDF SMILES Flexibase

62962561

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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)	-0.92	-1.04	-63.65	3	5	1	78	259.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	-1.39	-12.5	2	5	0	77	258.343	4	↓ MOL2 SDF SMILES Flexibase

62962562

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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)	-0.70	-0.34	-66.39	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.70	-1.01	-13.35	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

62962563

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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)	-0.70	-0.19	-66.35	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.70	-0.49	-11.85	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56320
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 = 56320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56320&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": "56320"        

    });
</script>

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