ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

71523651

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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)	1.78	8.19	-36	2	6	1	64	319.429	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	7.13	-7.03	1	6	0	60	318.421	2	↓ MOL2 SDF SMILES Flexibase

71523654

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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)	1.78	8.59	-42.91	2	6	1	64	319.429	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	7.2	-5.84	1	6	0	60	318.421	2	↓ MOL2 SDF SMILES Flexibase

71523902

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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)	1.77	7.67	-37.82	2	6	1	64	347.361	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.61	-7.85	1	6	0	60	346.353	4	↓ MOL2 SDF SMILES Flexibase

71523905

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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)	1.77	8.06	-44.14	2	6	1	64	347.361	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.67	-6.66	1	6	0	60	346.353	4	↓ MOL2 SDF SMILES Flexibase

54956968

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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)	0.56	2.35	-43.92	2	6	1	65	273.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	0.98	-8.43	1	6	0	60	272.345	2	↓ MOL2 SDF SMILES Flexibase

54956969

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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)	0.56	3.36	-47.7	2	6	1	65	273.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	2.01	-10.22	1	6	0	60	272.345	2	↓ MOL2 SDF SMILES Flexibase

67973601

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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)	1.99	3.84	-37.78	2	6	1	64	358.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	2.65	-9.76	1	6	0	60	357.454	3	↓ MOL2 SDF SMILES Flexibase

67973605

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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)	1.99	4.44	-44.49	2	6	1	64	358.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	3.08	-8.91	1	6	0	60	357.454	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28938
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 = 28938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28938&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": "28938"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results