ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69181180

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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)	1.97	8.78	-44.07	1	4	1	38	278.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.4	-8.28	0	4	0	36	277.393	4	↓ MOL2 SDF SMILES Flexibase

69181757

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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)	1.36	7.05	-90.29	4	4	2	48	280.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.28	-5.12	2	4	0	45	278.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.66	-37.74	3	4	1	47	279.433	4	↓ MOL2 SDF SMILES Flexibase

69181764

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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)	1.74	8.94	-85.94	3	4	2	37	294.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.13	-4.49	1	4	0	31	292.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.57	-40.96	2	4	1	36	293.46	5	↓ MOL2 SDF SMILES Flexibase

69181766

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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)	2.11	9.8	-85.23	3	4	2	37	308.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.05	-4.29	1	4	0	31	306.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.44	-39.87	2	4	1	36	307.487	6	↓ MOL2 SDF SMILES Flexibase

69182311

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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)	1.75	9.58	-77.08	1	5	0	61	293.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	7.21	-51.97	0	5	-1	59	292.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	9.91	-95.23	2	5	1	62	294.4	4	↓ MOL2 SDF SMILES Flexibase

69183186

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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)	1.51	6.33	-39.67	2	4	1	41	280.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	3.96	-7.42	1	4	0	40	279.409	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 305083
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 = 305083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=305083&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": "305083"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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