ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53345705

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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	7.38	-33.71	2	2	1	16	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	6.06	-1.82	1	2	0	15	252.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	8.73	-117.26	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

53373790

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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)	3.72	7.94	-34.2	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	6.63	-2.02	1	2	0	15	266.454	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	9.3	-118.59	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

53373795

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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)	4.14	8	-35.45	2	2	1	16	287.88	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	6.69	-1.63	1	2	0	15	286.872	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	9.35	-123.47	3	2	2	21	288.888	5	↓ MOL2 SDF SMILES Flexibase

53373809

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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)	3.56	8.21	-33.78	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.9	-2.1	1	2	0	15	266.454	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.56	-117.36	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

53373816

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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)	4.08	7.99	-34.46	2	2	1	16	332.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	6.68	-1.32	1	2	0	15	331.323	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	9.34	-121.58	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53373840

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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)	3.90	8.03	-33.12	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	6.73	-1.38	1	2	0	15	266.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.25	-114.82	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

53373842

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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)	3.90	8.07	-34.25	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	6.77	-1.75	1	2	0	15	266.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.25	-114.84	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

53488655

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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)	3.67	8	-29.86	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	7.11	-1.33	1	2	0	15	266.454	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	9.37	-114.32	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

53488658

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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)	3.67	8.1	-29.57	2	2	1	16	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.78	-1.15	1	2	0	15	266.454	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	9.38	-113.82	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48473
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 = 48473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48473&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": "48473"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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