ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36331040

Analogs

53113714
60698235
60698362
60698364

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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)	2.81	5.27	-54.73	2	3	1	51	274.45	4	↓ MOL2 SDF SMILES Flexibase

36331223

Analogs

53113714
60698235
60698362
60698364

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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)	3.23	5.75	-55.77	2	3	1	51	302.504	4	↓ MOL2 SDF SMILES Flexibase

36331226

Analogs

53113714
60698235
60698362
60698364

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)	2.25	4.32	-55.95	2	3	1	51	260.423	3	↓ MOL2 SDF SMILES Flexibase

36331228

Analogs

53113714
60698235
60698362
60698364

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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)	2.89	5.27	-55.73	2	3	1	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331237

Analogs

37982696
37982697
37982698
37982699
37982718

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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)	3.36	5.55	-43.32	2	3	0	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331239

Analogs

37982696
37982697
37982698
37982699
37982718

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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)	3.36	5.41	-52.87	2	3	1	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331241

Analogs

37982696
37982697
37982698
37982699
37982718

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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)	3.36	5.52	-45.49	2	3	0	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331243

Analogs

37982740
37982741
37982742
37982743

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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)	3.36	5.76	-50.85	2	3	1	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331245

Analogs

37982700
37982701
37982714
37982715
37982716

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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)	2.27	4.5	-50.42	2	3	1	51	260.423	2	↓ MOL2 SDF SMILES Flexibase

36331247

Analogs

37982700
37982701
37982714
37982715
37982716

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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)	2.28	4.16	-53.22	2	3	1	51	260.423	2	↓ MOL2 SDF SMILES Flexibase

36331249

Analogs

37982700
37982701
37982714
37982715
37982716

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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)	2.28	4.05	-53.52	2	3	1	51	260.423	2	↓ MOL2 SDF SMILES Flexibase

36331252

Analogs

37982740
37982741
37982742
37982743

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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)	3.54	5.32	-42.18	2	3	0	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331254

Analogs

37982740
37982741
37982742
37982743

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)	3.54	5.61	-54.03	2	3	1	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331256

Analogs

37982740
37982741
37982742
37982743

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)	3.54	5.29	-56.14	2	3	1	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331258

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)	3.54	5.07	-55.81	2	3	1	51	288.477	3	↓ MOL2 SDF SMILES Flexibase

36331475

Analogs

53116317
53116319
53116323

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)	2.45	4.52	-57.05	2	3	1	51	274.45	2	↓ MOL2 SDF SMILES Flexibase

36331477

Analogs

53116317
53116319
53116323

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)	2.45	4.48	-57.09	2	3	1	51	274.45	2	↓ MOL2 SDF SMILES Flexibase

36331478

Analogs

53116317
53116319
53116323

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)	2.45	4.48	-57.09	2	3	1	51	274.45	2	↓ MOL2 SDF SMILES Flexibase

36331480

Analogs

53116317
53116319
53116323

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)	2.45	4.52	-57.1	2	3	1	51	274.45	2	↓ MOL2 SDF SMILES Flexibase

37099292

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)	2.12	3.97	-63.56	2	3	1	51	300.366	3	↓ MOL2 SDF SMILES Flexibase

37100035

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)	2.58	4.1	-52.22	2	3	1	51	300.366	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	3.45	-10.68	1	3	0	46	299.358	3	↓ MOL2 SDF SMILES Flexibase

37100036

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)	2.58	4.15	-55.44	2	3	1	51	300.366	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	3.64	-12.97	1	3	0	46	299.358	3	↓ MOL2 SDF SMILES Flexibase

37100037

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)	2.58	4.02	-54.39	2	3	1	51	300.366	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	2.95	-10.53	1	3	0	46	299.358	3	↓ MOL2 SDF SMILES Flexibase

37100038

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)	2.58	4.36	-53.18	2	3	1	51	300.366	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	3.96	-12.87	1	3	0	46	299.358	3	↓ MOL2 SDF SMILES Flexibase

54825385

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)	1.44	3.05	-64.85	2	4	1	75	257.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.02	-17.65	1	4	0	70	256.371	2	↓ MOL2 SDF SMILES Flexibase

54825386

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)	1.44	3.26	-62.75	2	4	1	75	257.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.41	-17	1	4	0	70	256.371	2	↓ MOL2 SDF SMILES Flexibase

54825387

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)	1.44	3.26	-62.77	2	4	1	75	257.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.24	-12.47	1	4	0	70	256.371	2	↓ MOL2 SDF SMILES Flexibase

54825388

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)	1.44	3.04	-64.77	2	4	1	75	257.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.1	-16.77	1	4	0	70	256.371	2	↓ MOL2 SDF SMILES Flexibase

70326440

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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)	1.02	2.04	-58.2	2	4	1	60	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.05	-11.4	1	4	0	55	261.387	3	↓ MOL2 SDF SMILES Flexibase

70326442

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)	1.02	2.19	-55.19	2	4	1	60	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.18	-10.91	1	4	0	55	261.387	3	↓ MOL2 SDF SMILES Flexibase

70326444

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)	1.02	2.18	-55.21	2	4	1	60	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.17	-10.98	1	4	0	55	261.387	3	↓ MOL2 SDF SMILES Flexibase

70326445

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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)	1.02	2.04	-58.17	2	4	1	60	262.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.02	-12.17	1	4	0	55	261.387	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88934
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 = 88934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88934&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": "88934"        

    });
</script>

ZINC 12

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