ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20126799

Analogs

Draw Identity 99% 90% 80% 70%

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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)	3.18	7.29	-41.29	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	9.83	-119.25	3	2	2	21	248.414	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	8.54	-34.64	2	2	1	16	247.406	7	↓ MOL2 SDF SMILES Flexibase

20126800

Analogs

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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)	3.18	7.29	-41.3	2	2	1	20	247.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	9.83	-119.37	3	2	2	21	248.414	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	8.68	-34.25	2	2	1	16	247.406	7	↓ MOL2 SDF SMILES Flexibase

20126895

Analogs

45654598
45654600

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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)	2.70	4.43	-45.91	3	3	1	40	263.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.96	-124.02	4	3	2	41	264.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	5.67	-38.86	3	3	1	37	263.405	7	↓ MOL2 SDF SMILES Flexibase

20126896

Analogs

45654598
45654600

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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)	2.70	4.43	-44.71	3	3	1	40	263.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.96	-122.5	4	3	2	41	264.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	5.82	-37.82	3	3	1	37	263.405	7	↓ MOL2 SDF SMILES Flexibase

37228637

Analogs

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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)	3.24	6.72	-42.78	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	9.09	-120.03	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.89	-36.19	2	3	1	26	277.432	8	↓ MOL2 SDF SMILES Flexibase

37228638

Analogs

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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)	3.24	6.7	-42.43	2	3	1	29	277.432	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	9.14	-119.35	3	3	2	30	278.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.12	-35.33	2	3	1	26	277.432	8	↓ MOL2 SDF SMILES Flexibase

37228664

Analogs

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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)	3.91	8.21	-37.93	2	2	1	20	275.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	9.35	-34.61	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.65	-115.49	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

37228665

Analogs

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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)	3.91	8.22	-38.06	2	2	1	20	275.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.46	-35.06	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.66	-115.77	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24724
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 = 24724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24724&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": "24724"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results