ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69135976

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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)	1.23	5.12	-59.75	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	4.43	-11.99	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

69135977

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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)	1.23	4.53	-58.75	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	3.93	-13.08	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

69135978

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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)	1.23	4.52	-58.71	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	4.47	-13.78	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

69135979

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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)	1.23	5.13	-59.73	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	4.01	-12.67	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

69143271

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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)	1.20	4.5	-65.71	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	3.91	-14.38	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

69143273

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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)	1.20	5.09	-66.02	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.41	-14.8	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

69143274

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)	1.20	5.11	-66.02	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	3.99	-16.23	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

69143276

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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)	1.20	4.5	-65.7	2	3	1	51	316.443	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.44	-15.53	1	3	0	46	315.435	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 286612
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 = 286612 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286612&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": "286612"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results