ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36132219

Analogs

44514757
44516802

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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)	0.48	2.33	-12.11	4	6	0	87	288.351	2	↓ MOL2 SDF SMILES Flexibase

36754878

Analogs

44514757

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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)	0.34	4.24	-54.67	4	7	1	106	277.304	2	↓ MOL2 SDF SMILES Flexibase

62953271

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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)	2.49	5.51	-5.67	3	4	0	58	273.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	5.57	-38.49	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

62953414

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)	2.83	6.01	-5.63	3	4	0	58	287.407	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	6.07	-39.03	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase

62954449

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)	0.39	3.57	-6.43	3	4	0	58	273.38	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	4.28	-41.05	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	3.88	-43.68	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase

62954450

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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)	2.65	5.71	-38.19	3	4	1	49	288.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	4.38	-6.68	2	4	0	44	287.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.08	-42.49	3	4	1	46	288.415	3	↓ MOL2 SDF SMILES Flexibase

62954469

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)	0.73	4.06	-6.34	3	4	0	58	287.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	4.74	-41.75	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	4.37	-43.59	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase

62954802

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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	3.3	-6.6	2	4	0	53	274.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4	-41.32	3	4	1	54	275.372	2	↓ MOL2 SDF SMILES Flexibase

62954830

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)	2.43	3.78	-6.47	2	4	0	53	288.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.46	-41.94	3	4	1	54	289.399	3	↓ MOL2 SDF SMILES Flexibase

48964307

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)	0.51	0.98	-40.77	4	5	1	69	262.333	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	-0.36	-8.77	3	5	0	65	261.325	2	↓ MOL2 SDF SMILES Flexibase

48964312

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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	1.81	-38.92	4	5	1	69	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	0.56	-8.67	3	5	0	65	275.352	3	↓ MOL2 SDF SMILES Flexibase

48964317

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)	1.39	2.57	-39.64	4	5	1	69	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	1.32	-8.59	3	5	0	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

48985435

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)	0.08	0.1	-14.7	3	6	0	82	289.335	2	↓ MOL2 SDF SMILES Flexibase

42429243

Analogs

42429245
42429247
42429249

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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)	-1.67	-0.63	-11.66	5	6	0	101	288.351	2	↓ MOL2 SDF SMILES Flexibase

42429245

Analogs

42429247
42429249
42429243

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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)	-1.67	-0.49	-11.61	5	6	0	101	288.351	2	↓ MOL2 SDF SMILES Flexibase

42429247

Analogs

42429249
42429243
42429245

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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)	-1.67	-0.47	-12.59	5	6	0	101	288.351	2	↓ MOL2 SDF SMILES Flexibase

42429249

Analogs

42429243
42429245
42429247

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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)	-1.67	-0.63	-11.85	5	6	0	101	288.351	2	↓ MOL2 SDF SMILES Flexibase

42429299

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)	-1.54	-0.43	-11.16	5	6	0	101	288.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.54	0.24	-45.27	6	6	1	103	289.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.54	-0.09	-48.81	6	6	1	103	289.359	3	↓ MOL2 SDF SMILES Flexibase

42430082

Analogs

42430084
42430086
42430088

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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)	0.03	-0.9	-12.04	4	6	0	96	289.335	2	↓ MOL2 SDF SMILES Flexibase

42430084

Analogs

42430086
42430088
42430082

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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)	0.03	-0.76	-11.9	4	6	0	96	289.335	2	↓ MOL2 SDF SMILES Flexibase

42430086

Analogs

42430088
42430082
42430084

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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)	0.03	-0.75	-12.48	4	6	0	96	289.335	2	↓ MOL2 SDF SMILES Flexibase

42430088

Analogs

42430082
42430084
42430086

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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)	0.03	-0.91	-12.31	4	6	0	96	289.335	2	↓ MOL2 SDF SMILES Flexibase

42437835

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)	0.15	-0.68	-12.37	4	6	0	96	289.335	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	-0.03	-45.6	5	6	1	97	290.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	-0.04	-45.68	5	6	1	97	290.343	3	↓ MOL2 SDF SMILES Flexibase

42469309

Analogs

36194032
36194183
36194319
36193772
36194001

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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)	-0.05	-1.45	-8.53	3	5	0	73	248.282	1	↓ MOL2 SDF SMILES Flexibase

42469312

Analogs

36194032
36194183
36194319
36193772
36194001

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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)	-0.05	-1.42	-8.23	3	5	0	73	248.282	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64410
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 = 64410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64410&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": "64410"        

    });
</script>

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