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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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62802891

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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)	-0.54	3.85	-42.9	3	5	1	63	220.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	3.49	-11.67	2	5	0	62	219.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	4.41	-108.18	4	5	2	65	221.308	4	↓ MOL2 SDF SMILES Flexibase

62802892

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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)	-0.54	3.99	-50.97	3	5	1	63	220.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	3.75	-10.6	2	5	0	62	219.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	4.12	-102.8	4	5	2	65	221.308	4	↓ MOL2 SDF SMILES Flexibase

62802897

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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)	-0.17	4.86	-50.64	3	5	1	63	234.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	4.55	-11.19	2	5	0	62	233.319	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	4.99	-102.73	4	5	2	65	235.335	5	↓ MOL2 SDF SMILES Flexibase

62802898

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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)	-0.17	4.72	-42.54	3	5	1	63	234.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	4.41	-10.93	2	5	0	62	233.319	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	5.3	-107.61	4	5	2	65	235.335	5	↓ MOL2 SDF SMILES Flexibase

62803125

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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)	-0.01	4.67	-42.35	3	5	1	63	234.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	5.25	-109.1	4	5	2	65	235.335	5	↓ MOL2 SDF SMILES Flexibase

62803126

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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)	-0.01	4.8	-50.63	3	5	1	63	234.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	4.93	-103.94	4	5	2	65	235.335	5	↓ MOL2 SDF SMILES Flexibase

62803131

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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)	0.37	5.53	-41.99	3	5	1	63	248.354	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	6.12	-108.9	4	5	2	65	249.362	6	↓ MOL2 SDF SMILES Flexibase

62803132

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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)	0.37	5.67	-50.18	3	5	1	63	248.354	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	5.8	-103.91	4	5	2	65	249.362	6	↓ MOL2 SDF SMILES Flexibase

69951742

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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	6.6	-10.31	0	7	0	81	221.22	3	↓ MOL2 SDF SMILES Flexibase

69964664

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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)	0.72	5.86	-29.43	4	6	1	75	249.342	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.72	-101.08	5	6	2	77	250.35	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.4	-8.07	3	6	0	74	248.334	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 274888
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 = 274888 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=274888&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": "274888"        

    });
</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