ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61321693

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)	0.34	2.07	-11.5	1	5	0	64	201.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.24	-36.59	2	5	1	65	202.241	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.25	-33.36	2	5	1	65	202.241	3	↓ MOL2 SDF SMILES Flexibase

61321712

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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)	0.59	2.79	-33.04	2	5	1	65	216.268	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	2.85	-32.25	2	5	1	65	216.268	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	2.67	-11.71	1	5	0	64	215.26	3	↓ MOL2 SDF SMILES Flexibase

61321814

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Popular Name: methyl methyl

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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)	0.44	2.64	-12.47	1	7	0	90	259.269	5	↓ MOL2 SDF SMILES Flexibase

61321841

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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)	1.56	2.48	-11.05	1	5	0	64	235.678	3	↓ MOL2 SDF SMILES Flexibase

61322696

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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)	1.04	3.69	-9.49	1	6	0	87	254.297	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	3.81	-37	2	6	1	89	255.305	3	↓ MOL2 SDF SMILES Flexibase

61322855

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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)	1.08	2.54	-15.8	3	6	0	90	288.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	2.65	-40.93	4	6	1	91	289.388	4	↓ MOL2 SDF SMILES Flexibase

61322996

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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)	0.18	2.6	-54.3	1	7	-1	104	244.234	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	2.73	-30.58	2	7	0	105	245.242	4	↓ MOL2 SDF SMILES Flexibase

61324153

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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)	0.86	4.21	-42.86	2	7	0	105	273.296	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.1	-50.1	1	7	-1	104	272.288	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210330
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 = 210330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210330&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": "210330"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results