ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

57975679

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)	1.21	3.61	-14.59	1	6	0	68	324.299	6	↓ MOL2 SDF SMILES Flexibase

57975684

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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)	1.21	3.59	-13.36	1	6	0	68	324.299	6	↓ MOL2 SDF SMILES Flexibase

57975693

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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)	1.21	3.65	-13.19	1	6	0	68	324.299	6	↓ MOL2 SDF SMILES Flexibase

57975698

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)	1.21	3.64	-14.5	1	6	0	68	324.299	6	↓ MOL2 SDF SMILES Flexibase

42465687

Analogs

19411892
19411894

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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)	0.21	3.82	-37	2	4	1	46	213.301	3	↓ MOL2 SDF SMILES Flexibase

42465689

Analogs

19411892
19411894

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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)	0.21	3.2	-36.11	2	4	1	46	213.301	3	↓ MOL2 SDF SMILES Flexibase

42465707

Analogs

42434894
42434895
42434892
42434893
20434435

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)	-0.09	2.48	-39.89	2	5	1	55	243.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	1.3	-14.59	1	5	0	51	242.319	4	↓ MOL2 SDF SMILES Flexibase

42465709

Analogs

42434894
42434895
42434892
42434893
20434435

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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)	-0.09	2.18	-38.91	2	5	1	55	243.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	0.98	-11.47	1	5	0	51	242.319	4	↓ MOL2 SDF SMILES Flexibase

42465711

Analogs

42434894
42434895
42434892
42434893
20434435

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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)	-0.09	2.57	-35.86	2	5	1	55	243.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	1.17	-9.6	1	5	0	51	242.319	4	↓ MOL2 SDF SMILES Flexibase

42465713

Analogs

42434894
42434895
42434892
42434893
20434435

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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)	-0.09	2.27	-35.5	2	5	1	55	243.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	0.87	-7	1	5	0	51	242.319	4	↓ MOL2 SDF SMILES Flexibase

42465739

Analogs

19411892
19411894

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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)	0.21	3.48	-35.38	2	4	1	46	213.301	3	↓ MOL2 SDF SMILES Flexibase

42465741

Analogs

19411892
19411894

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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)	0.21	3.18	-34.8	2	4	1	46	213.301	3	↓ MOL2 SDF SMILES Flexibase

42465859

Analogs

36907017
36907016
20434433
20434434

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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)	-0.70	0.11	-41.16	3	5	1	66	229.3	3	↓ MOL2 SDF SMILES Flexibase

42465861

Analogs

36907017
36907016
20434433
20434434

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)	-0.70	-0.19	-40.26	3	5	1	66	229.3	3	↓ MOL2 SDF SMILES Flexibase

42465863

Analogs

36907017
36907016
20434433
20434434

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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)	-0.70	0.2	-37.33	3	5	1	66	229.3	3	↓ MOL2 SDF SMILES Flexibase

42465865

Analogs

36907017
36907016
20434433
20434434

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)	-0.70	-0.1	-37.09	3	5	1	66	229.3	3	↓ MOL2 SDF SMILES Flexibase

42470523

Analogs

19411892
19411894

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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)	0.59	4.73	-36.23	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

42470526

Analogs

19411892
19411894

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)	0.59	4.1	-38.77	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

42470545

Analogs

42434894
42434895
42434892
42434893
20434435

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)	0.29	3.4	-38.97	2	5	1	55	257.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	2.23	-14.11	1	5	0	51	256.346	5	↓ MOL2 SDF SMILES Flexibase

42470548

Analogs

42434894
42434895
42434892
42434893
20434435

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)	0.29	3.09	-38.16	2	5	1	55	257.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.9	-10.99	1	5	0	51	256.346	5	↓ MOL2 SDF SMILES Flexibase

42470551

Analogs

42434894
42434895
42434892
42434893
20434435

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	3.31	-35.45	2	5	1	55	257.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.93	-9.03	1	5	0	51	256.346	5	↓ MOL2 SDF SMILES Flexibase

42470554

Analogs

42434894
42434895
42434892
42434893
20434435

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	2.99	-35.35	2	5	1	55	257.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.6	-6.49	1	5	0	51	256.346	5	↓ MOL2 SDF SMILES Flexibase

42470594

Analogs

19411892
19411894

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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)	0.59	4.48	-35.06	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

42470597

Analogs

19411892
19411894

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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)	0.59	4.12	-39.73	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

42470751

Analogs

36907017
36907016
20434433
20434434

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)	-0.33	1.03	-40.25	3	5	1	66	243.327	4	↓ MOL2 SDF SMILES Flexibase

42470754

Analogs

36907017
36907016
20434433
20434434

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)	-0.33	0.71	-39.58	3	5	1	66	243.327	4	↓ MOL2 SDF SMILES Flexibase

42470757

Analogs

36907017
36907016
20434433
20434434

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.33	0.94	-36.99	3	5	1	66	243.327	4	↓ MOL2 SDF SMILES Flexibase

42470760

Analogs

36907017
36907016
20434433
20434434

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	-0.33	0.61	-36.86	3	5	1	66	243.327	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59781
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 = 59781 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59781&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": "59781"        

    });
</script>

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