ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

67077903

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)	2.00	6.58	-22	1	6	0	80	356.488	7	↓ MOL2 SDF SMILES Flexibase

67077905

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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	6.03	-21.58	1	6	0	80	356.488	7	↓ MOL2 SDF SMILES Flexibase

67231688

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	1.44	5.7	-15.49	1	6	0	72	308.378	5	↓ MOL2 SDF SMILES Flexibase

49380178

Analogs

36977579
36977581
36977583
36977584
36990377

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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)	0.55	5.42	-17.09	1	5	0	63	278.352	3	↓ MOL2 SDF SMILES Flexibase

49380180

Analogs

36977579
36977581
36977583
36977584
36990377

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)	0.55	5.43	-16.58	1	5	0	63	278.352	3	↓ MOL2 SDF SMILES Flexibase

49380183

Analogs

36977579
36977581
36977583
36977584
36990377

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)	0.55	5.41	-16.48	1	5	0	63	278.352	3	↓ MOL2 SDF SMILES Flexibase

49380186

Analogs

36977579
36977581
36977583
36977584
36990377

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)	0.55	5.41	-17.18	1	5	0	63	278.352	3	↓ MOL2 SDF SMILES Flexibase

42448665

Analogs

42448667
42448669
42448671

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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)	-0.12	2.76	-41.25	2	5	1	59	239.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	1.56	-12.8	1	5	0	55	238.287	4	↓ MOL2 SDF SMILES Flexibase

42448667

Analogs

42448669
42448671
42448665

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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)	-0.12	2.84	-37.57	2	5	1	59	239.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	1.45	-8	1	5	0	55	238.287	4	↓ MOL2 SDF SMILES Flexibase

42448669

Analogs

42448671
42448665
42448667

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)	-0.12	2.78	-38.83	2	5	1	59	239.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	1.53	-9.49	1	5	0	55	238.287	4	↓ MOL2 SDF SMILES Flexibase

42448671

Analogs

42448665
42448667
42448669

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)	-0.12	2.86	-39.66	2	5	1	59	239.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	1.51	-9.46	1	5	0	55	238.287	4	↓ MOL2 SDF SMILES Flexibase

42448751

Analogs

42448753
42448755
42448757

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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	0.38	-42.47	3	5	1	70	225.268	3	↓ MOL2 SDF SMILES Flexibase

42448753

Analogs

42448755
42448757
42448751

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)	-0.73	0.47	-39.04	3	5	1	70	225.268	3	↓ MOL2 SDF SMILES Flexibase

42448755

Analogs

42448757
42448751
42448753

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)	-0.73	0.44	-38.53	3	5	1	70	225.268	3	↓ MOL2 SDF SMILES Flexibase

42448757

Analogs

42448751
42448753
42448755

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)	-0.73	0.49	-40.86	3	5	1	70	225.268	3	↓ MOL2 SDF SMILES Flexibase

42449818

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)	0.41	4.55	-38.2	2	4	1	50	223.296	3	↓ MOL2 SDF SMILES Flexibase

42449826

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)	0.11	3.83	-43.1	2	5	1	59	253.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	2.63	-14.17	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase

42449828

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)	0.11	3.9	-40.19	2	5	1	59	253.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	2.5	-9.31	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase

42449830

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)	0.11	3.74	-40.83	2	5	1	59	253.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	2.5	-11.07	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase

42449832

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)	0.11	3.93	-42.59	2	5	1	59	253.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	2.58	-10.87	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase

42449848

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)	0.41	4.83	-39.32	2	4	1	50	223.296	3	↓ MOL2 SDF SMILES Flexibase

42449906

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	1.45	-44.26	3	5	1	70	239.295	3	↓ MOL2 SDF SMILES Flexibase

42449908

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	1.53	-41.66	3	5	1	70	239.295	3	↓ MOL2 SDF SMILES Flexibase

42449910

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	1.54	-40.59	3	5	1	70	239.295	3	↓ MOL2 SDF SMILES Flexibase

42449912

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	1.55	-43.79	3	5	1	70	239.295	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 307180
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 = 307180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=307180&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": "307180"        

    });
</script>

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