ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54743758

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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)	-0.52	8.61	-60.82	2	5	1	64	238.311	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.52	6.81	-52.08	0	5	-1	61	236.295	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.52	6.47	-37.4	1	5	0	62	237.303	7	↓ MOL2 SDF SMILES Flexibase

54743812

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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)	-1.32	6.92	-68.14	3	5	1	76	224.284	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	5.36	-56.24	1	5	-1	70	222.268	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.32	6.44	-36.87	2	5	0	75	223.276	6	↓ MOL2 SDF SMILES Flexibase

54743813

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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)	-1.32	7.05	-71.97	3	5	1	76	224.284	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	5.34	-44.99	1	5	-1	70	222.268	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.32	6.55	-29.2	2	5	0	75	223.276	6	↓ MOL2 SDF SMILES Flexibase

70007228

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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	5.52	-36.52	2	3	1	34	180.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.99	-27.11	2	3	1	31	180.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.23	-6.64	1	3	0	30	179.267	4	↓ MOL2 SDF SMILES Flexibase

70007230

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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	5.52	-36.49	2	3	1	34	180.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.93	-26.29	2	3	1	31	180.275	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.35	-6.76	1	3	0	30	179.267	4	↓ MOL2 SDF SMILES Flexibase

70007622

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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)	1.42	5.83	-34.01	2	3	1	34	194.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.48	-27.2	2	3	1	31	194.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.73	-6.54	1	3	0	30	193.294	4	↓ MOL2 SDF SMILES Flexibase

70007624

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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)	1.42	5.63	-34.41	2	3	1	34	194.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.52	-25.73	2	3	1	31	194.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.81	-7.85	1	3	0	30	193.294	4	↓ MOL2 SDF SMILES Flexibase

70007626

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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)	1.42	5.71	-34.69	2	3	1	34	194.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.52	-26.86	2	3	1	31	194.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.01	-5.51	1	3	0	30	193.294	4	↓ MOL2 SDF SMILES Flexibase

70007627

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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)	1.42	5.85	-33.94	2	3	1	34	194.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.84	-6.61	1	3	0	30	193.294	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.41	-26.39	2	3	1	31	194.302	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151566
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 = 151566 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151566&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": "151566"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results