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

19438898

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)	0.22	2.34	-108.77	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	1.52	-37.23	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

19438900

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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	2.41	-109.54	4	4	2	45	243.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	2.06	-34.09	3	4	1	43	242.387	3	↓ MOL2 SDF SMILES Flexibase

19441167

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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)	0.52	2.74	-108.66	4	4	2	45	257.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.4	-33.47	3	4	1	43	256.414	3	↓ MOL2 SDF SMILES Flexibase

19441169

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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)	0.52	2.72	-108.84	4	4	2	45	257.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.38	-33.27	3	4	1	43	256.414	3	↓ MOL2 SDF SMILES Flexibase

67514476

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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)	0.61	2.96	-44.84	3	6	1	58	313.466	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	5.38	-111.98	4	6	2	59	314.474	5	↓ MOL2 SDF SMILES Flexibase

67514478

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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)	0.61	3.15	-44.87	3	6	1	58	313.466	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	5.38	-111.98	4	6	2	59	314.474	5	↓ MOL2 SDF SMILES Flexibase

67947836

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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	4.76	-42.92	2	5	1	46	310.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	7.14	-109.85	3	5	2	47	311.47	5	↓ MOL2 SDF SMILES Flexibase

67947837

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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	4.95	-42.86	2	5	1	46	310.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	7.14	-109.84	3	5	2	47	311.47	5	↓ MOL2 SDF SMILES Flexibase

42450346

Analogs

35783553
35783551
35783529
35783527
35783509

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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	3.48	-108.09	4	4	2	45	257.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	3.38	-38.76	3	4	1	43	256.414	3	↓ MOL2 SDF SMILES Flexibase

42450348

Analogs

35783553
35783551
35783529
35783527
35783509

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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	2.5	-116.53	4	4	2	45	257.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.56	-39.48	3	4	1	43	256.414	3	↓ MOL2 SDF SMILES Flexibase

42450350

Analogs

35783553
35783551
35783529
35783527
35783509

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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	3.18	-108.11	4	4	2	45	257.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	3.16	-38.94	3	4	1	43	256.414	3	↓ MOL2 SDF SMILES Flexibase

42450352

Analogs

35783553
35783551
35783529
35783527
35783509

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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	2.76	-116.55	4	4	2	45	257.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.81	-39.44	3	4	1	43	256.414	3	↓ MOL2 SDF SMILES Flexibase

42450890

Analogs

35786791
35786794
36128116
36128117
36128118

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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)	1.24	2.72	-40.49	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase

42450892

Analogs

35786791
35786794
36128116
36128117
36128118

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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)	1.24	2.47	-40.88	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase

42450894

Analogs

35786791
35786794
36128116
36128117
36128118

Draw Identity 99% 90% 80% 70%

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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)	1.24	2.46	-40.86	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase

42450896

Analogs

35786791
35786794
36128116
36128117
36128118

Draw Identity 99% 90% 80% 70%

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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)	1.24	2.73	-40.54	2	3	1	29	213.345	2	↓ MOL2 SDF SMILES Flexibase

42461545

Analogs

35774892
35774895
35774898
35774900
35774927

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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	1.53	-110.33	4	4	2	45	243.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.51	-38.62	3	4	1	43	242.387	2	↓ MOL2 SDF SMILES Flexibase

42461571

Analogs

35774892
35774895
35774898
35774900
35774927

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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)	0.67	2.05	-110.53	4	4	2	45	257.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	2.16	-37.24	3	4	1	43	256.414	3	↓ MOL2 SDF SMILES Flexibase

42462323

Analogs

35776447
35776450
36326765

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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)	0.82	1.53	-40.28	2	3	1	29	199.318	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47984
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 = 47984 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47984&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": "47984"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results