ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

38740289

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)	1.36	9.52	-66.98	1	10	-1	131	418.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	11	-27.21	2	10	0	128	419.445	4	↓ MOL2 SDF SMILES Flexibase

38740364

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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)	3.09	11.4	-67.39	1	10	-1	131	460.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	12.87	-26.33	2	10	0	128	461.526	5	↓ MOL2 SDF SMILES Flexibase

38740557

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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	10.13	-67.87	1	10	-1	131	432.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	11.6	-27.5	2	10	0	128	433.472	4	↓ MOL2 SDF SMILES Flexibase

38740603

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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)	3.46	12.02	-68.23	1	10	-1	131	474.545	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	13.47	-26.61	2	10	0	128	475.553	5	↓ MOL2 SDF SMILES Flexibase

38740698

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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)	2.21	10.88	-68.37	1	10	-1	131	446.491	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	12.29	-27.8	2	10	0	128	447.499	5	↓ MOL2 SDF SMILES Flexibase

38740744

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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)	1.94	10.31	-67.03	1	10	-1	131	432.464	5	↓ MOL2 SDF SMILES Flexibase

38741179

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)	2.44	11.1	-66.96	1	10	-1	131	446.491	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	12.52	-25.68	2	10	0	128	447.499	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 601381
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 = 601381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=601381&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": "601381"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results