ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41588996

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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)	2.96	6.71	-21.67	0	7	0	82	464.543	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	9.8	-71.01	1	7	1	83	465.551	2	↓ MOL2 SDF SMILES Flexibase

41588998

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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)	2.96	7.03	-21.94	0	7	0	82	464.543	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	9.8	-71.6	1	7	1	83	465.551	2	↓ MOL2 SDF SMILES Flexibase

41589074

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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)	3.34	7.91	-21.65	0	7	0	82	478.57	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	10.72	-70.78	1	7	1	83	479.578	3	↓ MOL2 SDF SMILES Flexibase

41589076

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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)	3.34	7.94	-21.52	0	7	0	82	478.57	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	10.73	-71.22	1	7	1	83	479.578	3	↓ MOL2 SDF SMILES Flexibase

41589146

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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)	2.99	6	-23.58	0	8	0	91	494.569	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	9.1	-73.05	1	8	1	92	495.577	3	↓ MOL2 SDF SMILES Flexibase

41589148

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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)	2.99	6.32	-23.88	0	8	0	91	494.569	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	9.1	-73.52	1	8	1	92	495.577	3	↓ MOL2 SDF SMILES Flexibase

41589216

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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)	3.37	7.2	-23.63	0	8	0	91	508.596	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	10.01	-72.6	1	8	1	92	509.604	4	↓ MOL2 SDF SMILES Flexibase

41589218

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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)	3.37	7.23	-23.38	0	8	0	91	508.596	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	10.02	-73.01	1	8	1	92	509.604	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 551080
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 = 551080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=551080&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": "551080"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results