ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

50906057

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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)	3.11	6.5	-5.78	0	4	0	46	267.76	3	↓ MOL2 SDF SMILES Flexibase

22689973

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42005350

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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	-1.78	-43.14	2	7	-1	112	249.25	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.13	-0.95	-19.45	3	7	0	109	250.258	2	↓ MOL2 SDF SMILES Flexibase

36974749

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32027058
32027052
32027055

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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)	-1.50	2.03	-106.4	0	7	-2	109	249.226	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.95	3.92	-57.57	1	7	-1	106	250.234	2	↓ MOL2 SDF SMILES Flexibase

36974751

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32027058
32027052
32027055

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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)	-1.50	2.32	-106.04	0	7	-2	109	249.226	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.95	4.15	-58.23	1	7	-1	106	250.234	2	↓ MOL2 SDF SMILES Flexibase

62842261

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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)	0.08	1.39	-93.66	0	7	-2	109	263.253	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	3.24	-49.16	1	7	-1	106	264.261	2	↓ MOL2 SDF SMILES Flexibase

62844737

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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)	0.42	1.87	-93.3	0	7	-2	109	277.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	3.72	-48.45	1	7	-1	106	278.288	3	↓ MOL2 SDF SMILES Flexibase

62845108

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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)	0.98	2.63	-93.82	0	7	-2	109	291.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	4.49	-48.8	1	7	-1	106	292.315	4	↓ MOL2 SDF SMILES Flexibase

62868606

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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)	0.08	1.82	-90.2	0	7	-2	109	263.253	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	3.68	-49.9	1	7	-1	106	264.261	2	↓ MOL2 SDF SMILES Flexibase

62868607

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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)	0.08	1.86	-90.11	0	7	-2	109	263.253	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	3.69	-50.15	1	7	-1	106	264.261	2	↓ MOL2 SDF SMILES Flexibase

62869863

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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)	0.42	2.27	-88.79	0	7	-2	109	277.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	4.14	-48.4	1	7	-1	106	278.288	3	↓ MOL2 SDF SMILES Flexibase

62869864

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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)	0.42	2.34	-88.78	0	7	-2	109	277.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	4.17	-48.65	1	7	-1	106	278.288	3	↓ MOL2 SDF SMILES Flexibase

62871219

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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)	0.98	3.04	-89.43	0	7	-2	109	291.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	4.91	-48.87	1	7	-1	106	292.315	4	↓ MOL2 SDF SMILES Flexibase

62871220

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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)	0.98	3.09	-89.4	0	7	-2	109	291.307	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	4.91	-49.07	1	7	-1	106	292.315	4	↓ MOL2 SDF SMILES Flexibase

62955856

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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)	2.61	5.86	-5.62	0	4	0	46	267.76	2	↓ MOL2 SDF SMILES Flexibase

62955866

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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)	2.94	6.35	-5.5	0	4	0	46	281.787	3	↓ MOL2 SDF SMILES Flexibase

62960891

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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)	1.79	5.11	-7.98	1	5	0	58	262.357	3	↓ MOL2 SDF SMILES Flexibase

62960892

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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)	2.17	5.92	-7.38	1	5	0	58	276.384	4	↓ MOL2 SDF SMILES Flexibase

62960893

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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)	2.67	6.69	-7.04	1	5	0	58	290.411	5	↓ MOL2 SDF SMILES Flexibase

62960904

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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)	1.42	4.2	-8.33	2	5	0	72	248.33	2	↓ MOL2 SDF SMILES Flexibase

62960934

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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	5.62	-7.81	1	5	0	58	276.384	4	↓ MOL2 SDF SMILES Flexibase

62960935

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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)	2.50	6.43	-7.26	1	5	0	58	290.411	5	↓ MOL2 SDF SMILES Flexibase

62960941

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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	4.71	-8.17	2	5	0	72	262.357	3	↓ MOL2 SDF SMILES Flexibase

62960989

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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)	1.18	4.06	-9.21	3	6	0	84	263.345	3	↓ MOL2 SDF SMILES Flexibase

62961004

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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)	1.51	4.57	-9.17	3	6	0	84	277.372	4	↓ MOL2 SDF SMILES Flexibase

65578176

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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)	-0.26	-0.35	-47.38	1	7	-1	98	277.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.72	1.5	-15.74	2	7	0	95	278.312	3	↓ MOL2 SDF SMILES Flexibase

69795884

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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)	0.84	4	-9.5	3	6	0	84	249.318	2	↓ MOL2 SDF SMILES Flexibase

41593910

Analogs

42005350

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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)	-0.50	0.46	-48.62	0	7	-1	89	277.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.96	2.31	-15.54	1	7	0	86	278.312	2	↓ MOL2 SDF SMILES Flexibase

49411875

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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)	1.07	1.35	-39.11	0	6	-1	78	264.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.18	-8.52	1	6	0	75	265.313	4	↓ MOL2 SDF SMILES Flexibase

49411878

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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)	1.07	1.33	-39.4	0	6	-1	78	264.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.19	-8.6	1	6	0	75	265.313	4	↓ MOL2 SDF SMILES Flexibase

42005350

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41593910
22689973

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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)	-0.30	-1.22	-48.32	1	7	-1	98	263.277	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.76	0.61	-15.1	2	7	0	95	264.285	2	↓ MOL2 SDF SMILES Flexibase

42006138

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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	-0.4	-40.76	0	6	-1	78	236.251	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.00	1.43	-9.38	1	6	0	75	237.259	2	↓ MOL2 SDF SMILES Flexibase

42070887

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42070889

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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)	-0.63	-3.43	-49.85	1	8	-1	115	299.332	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.09	-1.6	-18.93	2	8	0	112	300.34	3	↓ MOL2 SDF SMILES Flexibase

42070889

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42070887

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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)	-0.63	-3.5	-46.57	1	8	-1	115	299.332	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.09	-1.64	-16.68	2	8	0	112	300.34	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16551
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 = 16551 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16551&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": "16551"        

    });
</script>

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