ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70091540

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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)	3.92	8.56	-4.71	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	9.73	-40.03	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase

70091541

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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)	3.92	8.53	-4.03	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	9.73	-40.63	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase

70091542

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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)	3.92	8.56	-3.97	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	9.74	-40.48	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase

70091543

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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)	3.92	8.53	-3.76	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	9.72	-40.09	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase

41631537

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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)	4.34	10.83	-40.13	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	9.64	-4.63	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

41631540

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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)	4.34	10.83	-40.61	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	9.62	-3.83	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

41631544

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)	4.34	10.83	-40.59	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	9.64	-3.86	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

41631548

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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)	4.34	10.83	-40.19	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	9.62	-3.71	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520476
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 = 520476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520476&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": "520476"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results