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

69352091

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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)	0.91	1.75	-7.63	2	6	0	84	255.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	1.73	-33.57	1	6	-1	82	254.32	3	↓ MOL2 SDF SMILES Flexibase

48937348

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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)	0.41	1.43	-11.55	2	6	0	84	223.261	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	1.41	-40.78	1	6	-1	82	222.253	2	↓ MOL2 SDF SMILES Flexibase

48939250

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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)	0.19	0.37	-7.71	2	6	0	84	209.234	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	0.35	-34.69	1	6	-1	82	208.226	2	↓ MOL2 SDF SMILES Flexibase

48939473

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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)	0.19	0.93	-11.15	2	6	0	84	209.234	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	0.91	-39.89	1	6	-1	82	208.226	2	↓ MOL2 SDF SMILES Flexibase

48940186

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Popular Name: ethyl ethyl

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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)	0.63	2.21	-13.05	2	8	0	110	281.297	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	0.58	-109.86	0	8	-2	115	279.281	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	2.19	-41.99	1	8	-1	108	280.289	6	↓ MOL2 SDF SMILES Flexibase

48940339

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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)	0.99	1.84	-8.1	2	6	0	84	237.288	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	1.82	-36	1	6	-1	82	236.28	3	↓ MOL2 SDF SMILES Flexibase

48941946

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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)	2.06	3.26	-7.69	2	6	0	84	265.342	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	3.24	-35.68	1	6	-1	82	264.334	5	↓ MOL2 SDF SMILES Flexibase

48942554

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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)	0.25	1.28	-13.21	2	8	0	110	267.27	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	-0.35	-109.69	0	8	-2	115	265.254	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	1.26	-42.07	1	8	-1	108	266.262	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 333859
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 = 333859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=333859&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": "333859"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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