ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69940377

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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	3.38	-41.03	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.3	-4.06	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69940378

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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	3.14	-40.39	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.07	-4.05	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69940379

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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	2.87	-36.29	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	1.58	-4.77	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69940380

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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	3.08	-37.35	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	1.8	-4.82	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69940787

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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)	2.05	4.04	-41.5	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	2.97	-4	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

69940789

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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)	2.05	3.76	-41.09	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	2.7	-4.01	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

69940790

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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)	2.05	3.48	-37.05	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	2.2	-4.66	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

69940792

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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)	2.05	3.74	-37.79	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	2.47	-4.72	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 502092
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 = 502092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=502092&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": "502092"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results