ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13682998

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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)	-0.29	1.89	-14.39	1	7	0	83	326.422	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	2.17	-48.74	2	7	1	84	327.43	5	↓ MOL2 SDF SMILES Flexibase

62839701

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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)	0.31	3.13	-42.61	3	4	1	59	234.323	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.58	-87.07	4	4	2	60	235.331	3	↓ MOL2 SDF SMILES Flexibase

62839818

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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)	0.87	3.96	-43.86	3	4	1	59	248.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	4.42	-86.75	4	4	2	60	249.358	3	↓ MOL2 SDF SMILES Flexibase

62839819

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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)	0.87	3.95	-41.99	3	4	1	59	248.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	4.41	-88.66	4	4	2	60	249.358	3	↓ MOL2 SDF SMILES Flexibase

62839859

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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)	0.22	4.68	-44.81	2	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	5.14	-82.42	3	4	2	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

62840797

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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	5.49	-40.12	2	4	1	50	262.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	5.95	-88.45	3	4	2	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

62840812

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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)	0.78	4.92	-44.31	2	4	1	50	262.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	5.39	-83.23	3	4	2	51	263.385	3	↓ MOL2 SDF SMILES Flexibase

62840813

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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)	0.78	4.59	-43.73	2	4	1	50	262.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	5.05	-98.03	3	4	2	51	263.385	3	↓ MOL2 SDF SMILES Flexibase

62841587

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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)	0.71	1.6	-42.25	3	5	1	68	264.349	4	↓ MOL2 SDF SMILES Flexibase

62847954

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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)	0.64	3.6	-44.11	3	4	1	59	248.35	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	4.06	-89.22	4	4	2	60	249.358	4	↓ MOL2 SDF SMILES Flexibase

62847955

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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)	1.20	4.37	-44.38	3	4	1	59	262.377	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	4.83	-89.68	4	4	2	60	263.385	5	↓ MOL2 SDF SMILES Flexibase

62848175

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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)	1.20	4.43	-43.19	3	4	1	59	262.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	4.89	-91	4	4	2	60	263.385	4	↓ MOL2 SDF SMILES Flexibase

62848176

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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)	1.20	4.46	-45.68	3	4	1	59	262.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	4.92	-88.59	4	4	2	60	263.385	4	↓ MOL2 SDF SMILES Flexibase

62848177

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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)	1.76	5.15	-45.68	3	4	1	59	276.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	5.61	-89.2	4	4	2	60	277.412	5	↓ MOL2 SDF SMILES Flexibase

62848178

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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)	1.76	5.17	-43.67	3	4	1	59	276.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	5.62	-91.13	4	4	2	60	277.412	5	↓ MOL2 SDF SMILES Flexibase

62848255

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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)	0.56	5.34	-40.53	2	4	1	50	262.377	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.8	-87.82	3	4	2	51	263.385	4	↓ MOL2 SDF SMILES Flexibase

62848256

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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)	1.12	6.09	-40.7	2	4	1	50	276.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	6.55	-88.29	3	4	2	51	277.412	5	↓ MOL2 SDF SMILES Flexibase

62849233

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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)	0.94	5.93	-40.6	2	4	1	50	276.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	6.39	-89.3	3	4	2	51	277.412	5	↓ MOL2 SDF SMILES Flexibase

62849234

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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)	1.49	6.56	-40.78	2	4	1	50	290.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	7.01	-89.86	3	4	2	51	291.439	6	↓ MOL2 SDF SMILES Flexibase

62849254

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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)	1.12	5.41	-42.57	2	4	1	50	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	5.87	-92.87	3	4	2	51	277.412	4	↓ MOL2 SDF SMILES Flexibase

62849255

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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)	1.12	5.72	-44.03	2	4	1	50	276.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	6.17	-91.67	3	4	2	51	277.412	4	↓ MOL2 SDF SMILES Flexibase

62849256

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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)	1.68	6.16	-45.1	2	4	1	50	290.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	6.62	-83.53	3	4	2	51	291.439	5	↓ MOL2 SDF SMILES Flexibase

62849257

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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)	1.68	6.48	-44.25	2	4	1	50	290.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	6.94	-92.17	3	4	2	51	291.439	5	↓ MOL2 SDF SMILES Flexibase

62850477

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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)	1.04	2.08	-43.47	3	5	1	68	278.376	5	↓ MOL2 SDF SMILES Flexibase

62850478

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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)	1.60	2.79	-45.46	3	5	1	68	292.403	6	↓ MOL2 SDF SMILES Flexibase

48962214

Analogs

37823875
37823876

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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)	1.05	4.69	-10.95	1	4	0	45	271.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	6.96	-45.99	2	4	1	46	272.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	7.42	-92.28	3	4	2	48	273.38	4	↓ MOL2 SDF SMILES Flexibase

48962216

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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)	1.05	4.69	-10.91	1	4	0	45	271.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	6.97	-45.95	2	4	1	46	272.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	7.42	-92.26	3	4	2	48	273.38	4	↓ MOL2 SDF SMILES Flexibase

37822675

Analogs

36776850

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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)	0.36	5.52	-47.8	2	4	1	50	248.35	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	5.98	-87.87	3	4	2	51	249.358	4	↓ MOL2 SDF SMILES Flexibase

37823875

Analogs

40461201
40461202
48962214
49431795
49431797

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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)	0.54	4.82	-49.31	2	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5.27	-91.77	3	4	2	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

37823876

Analogs

40461201
40461202
48962214
49431795
49431797

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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)	0.54	4.55	-52.95	2	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5	-101.82	3	4	2	51	249.358	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 202545
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 = 202545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=202545&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": "202545"        

    });
</script>

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