ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52853029

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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)	1.08	6.61	-46.33	3	4	1	48	231.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.1	-89.53	4	4	2	50	232.331	2	↓ MOL2 SDF SMILES Flexibase

52853031

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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)	1.08	6.63	-46.65	3	4	1	48	231.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.12	-88.35	4	4	2	50	232.331	2	↓ MOL2 SDF SMILES Flexibase

52853032

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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)	1.17	6.71	-47.68	3	4	1	48	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	7.15	-84.38	4	4	2	50	246.358	2	↓ MOL2 SDF SMILES Flexibase

52853034

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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)	1.17	6.52	-47.67	3	4	1	48	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	6.96	-84.17	4	4	2	50	246.358	2	↓ MOL2 SDF SMILES Flexibase

52853036

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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)	1.74	7.09	-47.92	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.76	-83.53	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52853038

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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)	1.74	7.16	-48.17	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.44	-83.15	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52853041

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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)	2.24	7.87	-48.05	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	8.54	-84.11	4	4	2	50	274.412	4	↓ MOL2 SDF SMILES Flexibase

52853043

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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)	2.24	7.94	-48.21	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	8.22	-83.72	4	4	2	50	274.412	4	↓ MOL2 SDF SMILES Flexibase

52853045

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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)	2.23	7.26	-47.74	3	4	1	48	273.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	8.35	-82.43	4	4	2	50	274.412	3	↓ MOL2 SDF SMILES Flexibase

52853046

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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)	2.23	7.58	-47.89	3	4	1	48	273.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	8.04	-82.52	4	4	2	50	274.412	3	↓ MOL2 SDF SMILES Flexibase

52853052

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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)	2.89	7.72	-48.64	3	4	1	48	287.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	8.11	-81.33	4	4	2	50	288.439	3	↓ MOL2 SDF SMILES Flexibase

52853054

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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)	2.89	7.66	-49.12	3	4	1	48	287.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	8.07	-81.57	4	4	2	50	288.439	3	↓ MOL2 SDF SMILES Flexibase

52853056

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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)	2.08	6.59	-46.05	3	4	1	48	299.32	3	↓ MOL2 SDF SMILES Flexibase

52853057

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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)	2.08	6.81	-45.2	3	4	1	48	299.32	3	↓ MOL2 SDF SMILES Flexibase

52853059

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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)	1.46	7.55	-46.34	3	4	1	48	245.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.04	-91.08	4	4	2	50	246.358	3	↓ MOL2 SDF SMILES Flexibase

52853061

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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)	1.46	7.31	-46.31	3	4	1	48	245.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	7.81	-88.51	4	4	2	50	246.358	3	↓ MOL2 SDF SMILES Flexibase

52853064

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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)	1.54	7.09	-47.74	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	7.53	-86.56	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52853066

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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)	1.54	7.18	-47.21	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	7.61	-84.36	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52853067

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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)	2.12	7.76	-47.79	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	8.35	-84.1	4	4	2	50	274.412	4	↓ MOL2 SDF SMILES Flexibase

52853068

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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)	2.12	7.84	-47.36	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	8.12	-83.37	4	4	2	50	274.412	4	↓ MOL2 SDF SMILES Flexibase

52853070

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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)	2.62	8.53	-47.84	3	4	1	48	287.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	9.13	-84.7	4	4	2	50	288.439	5	↓ MOL2 SDF SMILES Flexibase

52853071

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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)	2.62	8.62	-47.41	3	4	1	48	287.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	8.9	-83.95	4	4	2	50	288.439	5	↓ MOL2 SDF SMILES Flexibase

52853073

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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)	2.60	8.22	-47.4	3	4	1	48	287.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.7	-83.08	4	4	2	50	288.439	4	↓ MOL2 SDF SMILES Flexibase

52853075

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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)	2.60	7.9	-47.44	3	4	1	48	287.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.94	-82.51	4	4	2	50	288.439	4	↓ MOL2 SDF SMILES Flexibase

52853832

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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)	1.75	8.05	-44.91	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.53	-90.52	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52853834

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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)	1.75	7.82	-44.9	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.3	-87.85	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52853836

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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)	1.84	7.83	-46.06	3	4	1	48	273.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	8.27	-84.17	4	4	2	50	274.412	3	↓ MOL2 SDF SMILES Flexibase

52853838

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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)	1.84	7.72	-45.77	3	4	1	48	273.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	8.16	-83.6	4	4	2	50	274.412	3	↓ MOL2 SDF SMILES Flexibase

52853839

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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)	2.42	8.27	-45.63	3	4	1	48	287.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	8.94	-82.97	4	4	2	50	288.439	4	↓ MOL2 SDF SMILES Flexibase

52853842

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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)	2.42	8.34	-45.61	3	4	1	48	287.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	8.64	-82.5	4	4	2	50	288.439	4	↓ MOL2 SDF SMILES Flexibase

62807710

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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)	2.44	7	-52.49	2	3	1	34	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.59	-88.11	3	3	2	36	231.343	3	↓ MOL2 SDF SMILES Flexibase

62807711

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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)	2.44	7.15	-51.88	2	3	1	34	230.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.44	-87.28	3	3	2	36	231.343	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28208
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 = 28208 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28208&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": "28208"        

    });
</script>

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