ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

40235805

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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)	2.64	3.58	-10.76	1	5	0	70	312.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	1.67	-44.7	0	5	-1	73	311.408	4	↓ MOL2 SDF SMILES Flexibase

53674097

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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)	2.42	2.47	-111.53	1	7	-2	121	391.224	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	2.44	-43.56	2	7	-1	119	392.232	4	↓ MOL2 SDF SMILES Flexibase

36968730

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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)	1.01	2.42	-100.14	1	7	-2	121	326.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	0.29	-168.26	0	7	-3	124	325.347	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.29	-45.85	2	7	-1	119	327.363	5	↓ MOL2 SDF SMILES Flexibase

36968732

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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)	1.77	1.92	-110.22	1	7	-2	121	330.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	-0.21	-187.82	0	7	-3	124	329.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	1.89	-43.7	2	7	-1	119	331.326	4	↓ MOL2 SDF SMILES Flexibase

62824194

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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	2.94	-112.34	1	7	-2	121	438.224	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	2.92	-43.5	2	7	-1	119	439.232	4	↓ MOL2 SDF SMILES Flexibase

62826641

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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)	2.40	2.75	-112.08	1	7	-2	121	391.224	4	↓ MOL2 SDF SMILES Flexibase

62839266

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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)	0.43	-1.22	-65.83	4	7	0	118	329.403	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-1.66	-43.5	3	7	-1	116	328.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	-1.35	-53.36	5	7	1	116	330.411	6	↓ MOL2 SDF SMILES Flexibase

63009479

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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)	1.59	1.74	-97.65	1	7	-2	121	330.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	1.67	-51.36	2	7	-1	119	331.326	4	↓ MOL2 SDF SMILES Flexibase

49533230

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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)	2.02	1.14	-40.66	1	6	-1	90	313.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	-1.09	-100.42	0	6	-2	93	312.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	0.96	-11.51	2	6	0	88	314.388	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12473
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 = 12473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12473&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": "12473"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results