ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19994468

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)	0.14	2.88	-12.24	2	8	0	96	358.398	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.14	2.88	-12.34	2	8	0	96	358.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	5.15	-54.58	3	8	1	98	359.406	5	↓ MOL2 SDF SMILES Flexibase

19994533

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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)	0.28	2.6	-15.22	2	9	0	106	388.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	4.86	-56.18	3	9	1	107	389.432	7	↓ MOL2 SDF SMILES Flexibase

19994943

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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)	0.30	3.27	-12.83	2	8	0	96	358.398	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.30	3.27	-12.88	2	8	0	96	358.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	5.55	-55.17	3	8	1	98	359.406	5	↓ MOL2 SDF SMILES Flexibase

19995088

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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)	0.37	2.72	-10.93	2	8	0	96	378.816	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.37	2.72	-10.92	2	8	0	96	378.816	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	4.99	-53.67	3	8	1	98	379.824	5	↓ MOL2 SDF SMILES Flexibase

19995146

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)	-0.09	1.67	-15.25	2	9	0	106	374.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	3.94	-56.27	3	9	1	107	375.405	6	↓ MOL2 SDF SMILES Flexibase

19997081

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)	-0.26	1.49	-12.57	2	9	0	106	374.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.25	3.78	-54.66	3	9	1	107	375.405	6	↓ MOL2 SDF SMILES Flexibase

19997173

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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)	-0.07	1.5	-13.89	2	9	0	106	374.397	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.07	1.5	-13.98	2	9	0	106	374.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	3.77	-55.99	3	9	1	107	375.405	6	↓ MOL2 SDF SMILES Flexibase

19997599

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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)	0.02	2.36	-14.62	2	8	0	96	362.361	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.02	2.36	-14.72	2	8	0	96	362.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	4.64	-55.99	3	8	1	98	363.369	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56408
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 = 56408 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56408&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": "56408"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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