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ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69089590

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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)	1.80	3.85	-11.4	2	5	0	82	276.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	1.86	-45.88	1	5	-1	85	275.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.43	-59.35	3	5	1	86	277.373	6	↓ MOL2 SDF SMILES Flexibase

69089593

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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)	1.80	3.87	-10.9	2	5	0	82	276.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	1.88	-43.22	1	5	-1	85	275.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.45	-56.09	3	5	1	86	277.373	6	↓ MOL2 SDF SMILES Flexibase

69091584

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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)	2.24	4.45	-11.24	2	5	0	82	290.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	2.47	-47.55	1	5	-1	85	289.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	4.77	-58.35	3	5	1	86	291.4	6	↓ MOL2 SDF SMILES Flexibase

69091588

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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)	2.24	4.49	-10.8	2	5	0	82	290.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	2.5	-45.02	1	5	-1	85	289.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	5.03	-54.68	3	5	1	86	291.4	6	↓ MOL2 SDF SMILES Flexibase

69184438

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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)	1.88	4.74	-10.62	2	6	0	84	309.391	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	3.77	-57.82	2	6	0	92	309.391	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.84	-45.05	3	6	1	89	310.399	8	↓ MOL2 SDF SMILES Flexibase

69184439

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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)	1.88	4.87	-10.19	2	6	0	84	309.391	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	2.29	-45.28	1	6	-1	87	308.383	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	3.1	-72.55	2	6	0	92	309.391	8	↓ MOL2 SDF SMILES Flexibase

69184442

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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)	-0.72	5.54	-37.66	3	6	0	102	295.364	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	3.55	-69.79	2	6	-1	106	294.356	7	↓ MOL2 SDF SMILES Flexibase

69184446

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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)	-0.72	5.24	-34.44	3	6	0	102	295.364	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	3.25	-70.24	2	6	-1	106	294.356	7	↓ MOL2 SDF SMILES Flexibase

69187633

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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)	-0.28	6.15	-37.58	3	6	0	102	309.391	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	4.16	-71.67	2	6	-1	106	308.383	7	↓ MOL2 SDF SMILES Flexibase

69187635

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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)	-0.28	5.86	-33.25	3	6	0	102	309.391	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	3.89	-71.59	2	6	-1	106	308.383	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 272220
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 = 272220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=272220&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": "272220"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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