ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

68949044

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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)	2.67	5.13	-5.8	1	2	0	33	213.28	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	5.59	-32.69	2	2	1	34	214.288	2	↓ MOL2 SDF SMILES Flexibase

68949046

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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)	2.67	4.7	-6.12	1	2	0	33	213.28	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	5.15	-32.73	2	2	1	34	214.288	2	↓ MOL2 SDF SMILES Flexibase

68949102

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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)	2.09	4.61	-6.16	1	2	0	33	199.253	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	5.08	-33.82	2	2	1	34	200.261	2	↓ MOL2 SDF SMILES Flexibase

68949104

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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)	2.09	4.96	-5.9	1	2	0	33	199.253	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	5.43	-33.51	2	2	1	34	200.261	2	↓ MOL2 SDF SMILES Flexibase

68949211

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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)	0.39	5.06	-44.89	3	2	1	41	199.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	4.75	-5.6	2	2	0	39	198.269	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.53	-105.65	4	2	2	42	200.285	2	↓ MOL2 SDF SMILES Flexibase

68949213

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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)	0.39	5.35	-45.7	3	2	1	41	199.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	5.07	-4.72	2	2	0	39	198.269	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	5.82	-106.29	4	2	2	42	200.285	2	↓ MOL2 SDF SMILES Flexibase

68949243

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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)	2.64	6.64	-39.07	2	2	1	29	213.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.56	-4.83	1	2	0	25	212.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.11	-98.56	3	2	2	31	214.312	3	↓ MOL2 SDF SMILES Flexibase

68949245

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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)	2.64	7.06	-39.7	2	2	1	29	213.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.68	-4.85	1	2	0	25	212.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.52	-98.99	3	2	2	31	214.312	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 260608
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 = 260608 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=260608&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": "260608"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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