ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

48945879

Analogs

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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)	2.09	5.62	-8.79	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.65	-36.86	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

48945880

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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)	2.13	5.65	-9.29	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	7.69	-41.73	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

37332216

Analogs

42459755

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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)	1.16	4.61	-8.49	0	3	0	30	219.284	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	6.82	-42.4	1	3	1	31	220.292	4	↓ MOL2 SDF SMILES Flexibase

37332224

Analogs

42459763
42775529
42775533

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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)	1.28	4.65	-9.31	0	3	0	30	237.274	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.85	-41.62	1	3	1	31	238.282	4	↓ MOL2 SDF SMILES Flexibase

37332226

Analogs

42459765

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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)	1.33	4.68	-9.8	0	3	0	30	237.274	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	6.89	-46.31	1	3	1	31	238.282	4	↓ MOL2 SDF SMILES Flexibase

37332486

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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)	1.89	6.11	-8.55	0	3	0	30	247.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8.32	-42.69	1	3	1	31	248.346	4	↓ MOL2 SDF SMILES Flexibase

37332488

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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)	1.89	6.39	-7.87	0	3	0	30	247.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8.29	-42.27	1	3	1	31	248.346	4	↓ MOL2 SDF SMILES Flexibase

37332490

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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)	1.89	6.39	-7.87	0	3	0	30	247.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8.29	-42.27	1	3	1	31	248.346	4	↓ MOL2 SDF SMILES Flexibase

37332514

Analogs

42459763

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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)	2.00	6.14	-9.3	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.35	-41.72	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

37332516

Analogs

42459763

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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)	2.00	6.43	-8.7	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.32	-41.35	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

37332518

Analogs

42459763

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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)	2.00	6.43	-8.73	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.32	-41.41	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

37332521

Analogs

42459765

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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)	2.05	6.18	-9.85	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	8.39	-46.77	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

37332524

Analogs

42459765

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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)	2.05	6.46	-9.27	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	8.36	-46.38	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

37332526

Analogs

42459765

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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)	2.05	6.46	-9.23	0	3	0	30	265.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	8.36	-46.39	1	3	1	31	266.336	4	↓ MOL2 SDF SMILES Flexibase

37332805

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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)	1.53	5.36	-8.53	0	3	0	30	233.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	7.57	-42.58	1	3	1	31	234.319	4	↓ MOL2 SDF SMILES Flexibase

37332807

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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)	1.53	5.36	-8.52	0	3	0	30	233.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	7.57	-42.57	1	3	1	31	234.319	4	↓ MOL2 SDF SMILES Flexibase

37332825

Analogs

42459763

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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)	1.64	5.39	-9.39	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	7.61	-41.74	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

37332827

Analogs

42459763

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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)	1.64	5.39	-9.31	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	7.61	-41.6	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

37332829

Analogs

42459765

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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)	1.69	5.43	-9.8	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	7.64	-46.51	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

37332831

Analogs

42459765

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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)	1.69	5.43	-9.83	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	7.64	-46.54	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

37337780

Analogs

42462600
42775491
42775495
43426348
43426349

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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	5.22	-8.2	0	3	0	30	233.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	7.33	-39.42	1	3	1	31	234.319	4	↓ MOL2 SDF SMILES Flexibase

37337782

Analogs

42462600
42775491
42775495
43426348
43426349

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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	5.22	-8.21	0	3	0	30	233.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	7.33	-39.41	1	3	1	31	234.319	4	↓ MOL2 SDF SMILES Flexibase

37337804

Analogs

42775529
42775533
43426358
43426359
43426510

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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)	1.61	5.25	-9.06	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.36	-38.49	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

37337806

Analogs

42775529
42775533
43426358
43426359
43426510

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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)	1.61	5.25	-9.11	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.36	-38.65	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

37337808

Analogs

42775248
42775252
43426360
43426361
43426512

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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)	1.66	5.28	-9.48	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.4	-43.4	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

37337810

Analogs

42775248
42775252
43426360
43426361
43426512

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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)	1.66	5.28	-9.51	0	3	0	30	251.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.4	-43.42	1	3	1	31	252.309	4	↓ MOL2 SDF SMILES Flexibase

42462600

Analogs

37337780
37337782
37340081
37340082
37338135

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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)	1.97	5.59	-8.01	0	3	0	30	247.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.62	-37.72	1	3	1	31	248.346	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541499
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 = 541499 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541499&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": "541499"        

    });
</script>

ZINC 12

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