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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

51170637

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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)	1.44	4.39	-58.86	1	4	-1	69	193.207	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.82	-34.03	2	4	0	70	194.215	2	↓ MOL2 SDF SMILES Flexibase

51170803

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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	6.41	-56.36	1	4	-1	69	221.261	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	6.41	-32.65	2	4	0	70	222.269	2	↓ MOL2 SDF SMILES Flexibase

51170871

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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)	1.70	4.45	-11.24	1	4	0	55	208.242	3	↓ MOL2 SDF SMILES Flexibase

51170968

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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)	2.15	6.46	-9.73	1	4	0	55	236.296	3	↓ MOL2 SDF SMILES Flexibase

62820823

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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)	1.05	1.88	-43.73	4	3	1	56	180.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	1.45	-7.81	3	3	0	55	179.248	2	↓ MOL2 SDF SMILES Flexibase

62820943

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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)	1.43	3.75	-38.92	3	3	1	45	194.283	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	2.3	-7.3	2	3	0	41	193.275	3	↓ MOL2 SDF SMILES Flexibase

62821062

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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	4.61	-38.09	3	3	1	45	208.31	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	3.23	-7.11	2	3	0	41	207.302	4	↓ MOL2 SDF SMILES Flexibase

62821181

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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)	2.31	5.36	-38.77	3	3	1	45	222.337	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	3.99	-7.01	2	3	0	41	221.329	5	↓ MOL2 SDF SMILES Flexibase

62821298

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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)	2.10	5.13	-36.96	3	3	1	45	222.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	3.92	-6.9	2	3	0	41	221.329	4	↓ MOL2 SDF SMILES Flexibase

62821532

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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)	2.61	5.56	-35.08	3	3	1	45	236.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	4.31	-6.76	2	3	0	41	235.356	4	↓ MOL2 SDF SMILES Flexibase

62821644

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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)	2.55	6.05	-38.58	3	3	1	45	236.364	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.68	-6.87	2	3	0	41	235.356	5	↓ MOL2 SDF SMILES Flexibase

62821756

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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)	1.41	3.74	-39.44	3	4	1	55	238.336	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	2.38	-8.95	2	4	0	50	237.328	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17853
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 = 17853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17853&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": "17853"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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