ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62954937

Analogs

42447092
42447094

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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	8.22	-32.68	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.06	-3.62	0	2	0	20	223.36	2	↓ MOL2 SDF SMILES Flexibase

62954938

Analogs

42447092
42447094

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)	2.81	8.22	-32.68	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.03	-3.61	0	2	0	20	223.36	2	↓ MOL2 SDF SMILES Flexibase

62954988

Analogs

42447092
42447094

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)	3.14	8.71	-33.1	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	6.66	-5.17	0	2	0	20	237.387	3	↓ MOL2 SDF SMILES Flexibase

62954989

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)	3.14	8.71	-33.22	1	2	1	22	238.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	6.5	-3.5	0	2	0	20	237.387	3	↓ MOL2 SDF SMILES Flexibase

69793595

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)	2.47	7.91	-31.79	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.14	-4.16	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

69793597

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)	2.47	7.9	-31.06	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.25	-4.93	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

37331845

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)	2.54	7.99	-31.71	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.96	-5.28	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

37331847

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)	2.54	7.99	-31.28	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase

37331849

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)	2.54	8	-31.65	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase

37332099

Analogs

42447092
42447094
42456450
42456452
42457471

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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)	2.06	7.43	-32.22	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.28	-4.33	0	2	0	20	195.306	1	↓ MOL2 SDF SMILES Flexibase

37332101

Analogs

42447092
42447094
42456450
42456452
42457471

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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)	2.06	7.43	-32.26	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.39	-5.31	0	2	0	20	195.306	1	↓ MOL2 SDF SMILES Flexibase

37332280

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)	2.15	7.28	-29.05	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase

37332282

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)	2.15	7.31	-29.96	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase

37332550

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)	2.06	7.41	-31.87	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase

37332552

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)	2.06	7.4	-31.39	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase

37334566

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)	2.69	7.87	-28.95	1	2	1	22	210.341	2	↓ MOL2 SDF SMILES Flexibase

37334568

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)	2.69	7.92	-30.29	1	2	1	22	210.341	2	↓ MOL2 SDF SMILES Flexibase

37337293

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)	0.55	5.82	-35.18	1	3	1	31	212.313	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	3.8	-7.21	0	3	0	30	211.305	2	↓ MOL2 SDF SMILES Flexibase

37337295

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)	0.55	5.83	-35.24	1	3	1	31	212.313	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	3.67	-5.12	0	3	0	30	211.305	2	↓ MOL2 SDF SMILES Flexibase

42447092

Analogs

42447094
61820766
61820767
62954937
62954938

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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)	2.75	8.09	-32.65	1	2	1	22	210.341	2	↓ MOL2 SDF SMILES Flexibase

42447094

Analogs

61820766
61820767
62954937
62954938
62954988

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)	2.75	8.09	-32.68	1	2	1	22	210.341	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318545
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 = 318545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318545&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": "318545"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results