ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62952622

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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)	1.78	6.13	-124.7	4	3	2	41	268.445	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.1	-44.72	3	3	1	40	267.437	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.21	-35.89	3	3	1	40	267.437	3	↓ MOL2 SDF SMILES Flexibase

62952623

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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)	1.78	5.67	-131.61	4	3	2	41	268.445	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.93	-44.32	3	3	1	40	267.437	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.15	-32.67	3	3	1	40	267.437	3	↓ MOL2 SDF SMILES Flexibase

62956939

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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)	2.51	7.9	-42.88	1	3	1	31	266.405	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.25	-5.21	0	3	0	30	265.397	3	↓ MOL2 SDF SMILES Flexibase

62957231

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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)	2.50	8.76	-112.9	3	3	2	30	296.499	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	7.85	-35.78	2	3	1	26	295.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	7.01	-38.71	2	3	1	29	295.491	5	↓ MOL2 SDF SMILES Flexibase

62957232

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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)	1.49	6.02	-117.04	4	3	2	41	268.445	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.74	-36.99	3	3	1	40	267.437	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	4.35	-45.25	3	3	1	40	267.437	3	↓ MOL2 SDF SMILES Flexibase

62957233

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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	-111.91	3	3	2	30	282.472	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.94	-35.67	2	3	1	26	281.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.15	-39.82	2	3	1	29	281.464	4	↓ MOL2 SDF SMILES Flexibase

62957336

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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)	1.93	8.49	-39.32	1	4	0	54	281.396	3	↓ MOL2 SDF SMILES Flexibase

62957506

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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)	2.05	5.44	-40.34	2	3	1	34	268.421	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 317641
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 = 317641 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=317641&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": "317641"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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