ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54788536

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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)	0.68	4.8	-41.92	2	3	1	42	164.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	3.43	-5.23	1	3	0	38	163.224	4	↓ MOL2 SDF SMILES Flexibase

54788945

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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)	1.01	5.11	-39.49	2	3	1	42	178.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.91	-4.1	1	3	0	38	177.251	4	↓ MOL2 SDF SMILES Flexibase

54788946

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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)	1.01	5.21	-39.62	2	3	1	42	178.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.04	-4.02	1	3	0	38	177.251	4	↓ MOL2 SDF SMILES Flexibase

70096551

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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	4.68	-51.29	3	4	1	57	235.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	4.57	-4.85	2	4	0	55	234.347	7	↓ MOL2 SDF SMILES Flexibase

70096552

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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	4.69	-51.26	3	4	1	57	235.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	4.44	-4.2	2	4	0	55	234.347	7	↓ MOL2 SDF SMILES Flexibase

70096606

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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)	0.59	4.69	-46.6	3	4	1	57	235.355	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	3.99	-3.89	2	4	0	55	234.347	6	↓ MOL2 SDF SMILES Flexibase

70096607

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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)	0.59	4.58	-47.71	3	4	1	57	235.355	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.23	-3.18	2	4	0	55	234.347	6	↓ MOL2 SDF SMILES Flexibase

70096620

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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)	0.23	3.38	-49.47	3	5	1	66	265.381	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	3.05	-3.43	2	5	0	64	264.373	8	↓ MOL2 SDF SMILES Flexibase

70096621

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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)	0.23	3.01	-53.86	3	5	1	66	265.381	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	2.68	-5.4	2	5	0	64	264.373	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 154385
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 = 154385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=154385&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": "154385"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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