ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

63001923

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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	6.72	-31.23	2	4	1	44	259.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	6.29	-9.96	1	4	0	42	258.35	2	↓ MOL2 SDF SMILES Flexibase

63001924

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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	6.72	-31.18	2	4	1	44	259.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	6.28	-9.85	1	4	0	42	258.35	2	↓ MOL2 SDF SMILES Flexibase

63001933

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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)	2.43	7.58	-31.05	2	4	1	44	273.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	7.17	-9.78	1	4	0	42	272.377	3	↓ MOL2 SDF SMILES Flexibase

63001934

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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)	2.43	7.58	-30.96	2	4	1	44	273.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	7.16	-9.61	1	4	0	42	272.377	3	↓ MOL2 SDF SMILES Flexibase

63002484

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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)	2.04	6.62	-32	2	5	1	53	303.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.22	-9.2	1	5	0	51	302.403	5	↓ MOL2 SDF SMILES Flexibase

63002485

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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)	2.04	6.62	-31.97	2	5	1	53	303.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.21	-9.09	1	5	0	51	302.403	5	↓ MOL2 SDF SMILES Flexibase

63003090

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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)	2.79	8.1	-30.23	2	4	1	44	287.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	7.67	-9.39	1	4	0	42	286.404	3	↓ MOL2 SDF SMILES Flexibase

63003091

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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)	2.79	8.1	-30.15	2	4	1	44	287.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	7.66	-9.27	1	4	0	42	286.404	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 330984
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 = 330984 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=330984&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": "330984"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results