ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49529796

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)	2.78	8.46	-56.9	1	4	-1	69	294.396	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.07	-11.32	2	4	0	66	295.404	6	↓ MOL2 SDF SMILES Flexibase

49529797

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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)	2.78	8.36	-54.56	1	4	-1	69	294.396	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.09	-11.47	2	4	0	66	295.404	6	↓ MOL2 SDF SMILES Flexibase

49529816

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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)	3.05	8.34	-46.95	1	4	-1	69	308.423	7	↓ MOL2 SDF SMILES Flexibase

49529817

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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)	3.05	8.36	-46.99	1	4	-1	69	308.423	7	↓ MOL2 SDF SMILES Flexibase

37827703

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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)	2.76	9.9	-58.75	0	4	-1	60	314.814	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.43	-12.94	1	4	0	58	315.822	5	↓ MOL2 SDF SMILES Flexibase

37827791

Analogs

28900961
28900980

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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)	3.27	10.92	-58.3	0	4	-1	60	373.292	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	8.44	-12.27	1	4	0	58	374.3	6	↓ MOL2 SDF SMILES Flexibase

37828738

Analogs

28901135

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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)	2.34	9.67	-63.45	0	4	-1	60	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	7.22	-15.82	1	4	0	58	295.404	5	↓ MOL2 SDF SMILES Flexibase

37832457

Analogs

48641894
55149797

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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)	2.70	9.89	-62.45	0	4	-1	60	359.265	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.41	-14.79	1	4	0	58	360.273	5	↓ MOL2 SDF SMILES Flexibase

37835175

Analogs

35135307
35135306

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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)	2.52	9.56	-60.59	0	4	-1	60	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.13	-13.99	1	4	0	58	295.404	5	↓ MOL2 SDF SMILES Flexibase

37835176

Analogs

35135307
35135306

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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)	2.52	9.55	-58.69	0	4	-1	60	294.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.1	-14.11	1	4	0	58	295.404	5	↓ MOL2 SDF SMILES Flexibase

37835337

Analogs

35135306
35135307

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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)	2.74	10.38	-58.97	0	4	-1	60	308.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.93	-14.33	1	4	0	58	309.431	5	↓ MOL2 SDF SMILES Flexibase

37835338

Analogs

35135306
35135307

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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)	2.74	10.39	-61.26	0	4	-1	60	308.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	7.97	-14.23	1	4	0	58	309.431	5	↓ MOL2 SDF SMILES Flexibase

49543416

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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)	3.34	9.66	-58.89	1	4	-1	69	308.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.2	-13.85	2	4	0	66	309.431	7	↓ MOL2 SDF SMILES Flexibase

49543418

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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)	3.34	9.66	-58.59	1	4	-1	69	308.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.2	-13.99	2	4	0	66	309.431	7	↓ MOL2 SDF SMILES Flexibase

38137783

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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)	2.31	1.87	-12.7	3	5	0	89	316.448	5	↓ MOL2 SDF SMILES Flexibase

38137784

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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)	2.31	1.87	-12.89	3	5	0	89	316.448	5	↓ MOL2 SDF SMILES Flexibase

38137962

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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)	1.75	1.07	-13.29	3	5	0	89	302.421	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 203553
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 = 203553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=203553&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": "203553"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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