ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69705031

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)	2.00	2.83	-7.55	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.1	-43.15	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.09	-41.38	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

69705034

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)	2.00	2.8	-7.55	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.08	-43.04	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.11	-41.42	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

69705035

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)	2.00	2.72	-7.76	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.06	-43.4	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.96	-41.48	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

69705037

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)	2.00	2.83	-7.63	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.09	-43.41	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.1	-41.49	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

69706565

Analogs

45704423
45704427
45704432
45704434

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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)	1.98	2.82	-7.84	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.11	-37.97	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.09	-39.1	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

69706569

Analogs

45704423
45704427
45704432
45704434

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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)	1.98	2.84	-7.96	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.12	-38.34	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.09	-39.15	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

69706572

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)	1.98	2.72	-8.08	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.99	-38.33	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.06	-39.44	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

69706573

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)	1.98	2.72	-7.68	2	4	0	47	344.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.05	-37.85	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.01	-38.91	3	4	1	48	345.438	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 410112
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 = 410112 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=410112&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": "410112"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results