ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49341460

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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)	-0.57	2.58	-17.29	2	7	0	82	276.296	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	-0.03	-52.86	1	7	-1	88	275.288	4	↓ MOL2 SDF SMILES Flexibase

49398322

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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)	-0.14	1.88	-15.04	2	6	0	79	316.086	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	-0.74	-46.25	1	6	-1	85	315.078	2	↓ MOL2 SDF SMILES Flexibase

41823100

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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)	0.24	2.24	-17.46	2	6	0	79	288.09	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	-0.38	-49.78	1	6	-1	85	287.082	2	↓ MOL2 SDF SMILES Flexibase

41823102

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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)	-0.93	1.3	-21.04	2	6	0	79	237.19	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	-1.32	-56.43	1	6	-1	85	236.182	2	↓ MOL2 SDF SMILES Flexibase

41823104

Analogs

48448552

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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)	0.24	2.25	-15.71	2	6	0	79	288.09	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	-0.37	-49.35	1	6	-1	85	287.082	2	↓ MOL2 SDF SMILES Flexibase

41823116

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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)	-1.09	0.95	-17.74	2	7	0	88	263.253	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.90	-1.66	-51.87	1	7	-1	94	262.245	4	↓ MOL2 SDF SMILES Flexibase

41823144

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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)	-0.27	1.82	-17.7	2	6	0	79	271.635	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	-0.8	-51.92	1	6	-1	85	270.627	2	↓ MOL2 SDF SMILES Flexibase

41905800

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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)	-0.79	1.37	-19.96	2	6	0	79	255.18	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	-1.25	-52.6	1	6	-1	85	254.172	2	↓ MOL2 SDF SMILES Flexibase

41905813

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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)	-0.27	1.82	-19.51	2	6	0	79	271.635	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	-0.8	-52.45	1	6	-1	85	270.627	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537901
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 = 537901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=537901&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": "537901"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results