ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70101700

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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	8.81	-37.51	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.28	-2.51	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

70101701

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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	9.49	-36.46	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.49	-2.38	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

70101702

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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	9.49	-36.47	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.82	-1.95	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

70101703

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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	8.83	-37.48	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.73	-2.17	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

70106460

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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)	3.99	9.93	-34.75	2	1	1	17	262.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.13	-2.21	1	1	0	12	261.434	5	↓ MOL2 SDF SMILES Flexibase

70106461

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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)	3.99	10.15	-37.3	2	1	1	17	262.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.09	-2.31	1	1	0	12	261.434	5	↓ MOL2 SDF SMILES Flexibase

70106462

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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)	3.99	10.1	-36.62	2	1	1	17	262.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.37	-1.78	1	1	0	12	261.434	5	↓ MOL2 SDF SMILES Flexibase

70106463

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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)	3.99	9.89	-35.12	2	1	1	17	262.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.33	-1.82	1	1	0	12	261.434	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 522080
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 = 522080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=522080&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": "522080"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results