ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52341776

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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)	3.69	9.6	-9.15	1	3	0	38	288.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	9.33	-40.51	0	3	-1	35	287.408	2	↓ MOL2 SDF SMILES Flexibase

52341778

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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)	3.69	10.2	-9.58	1	3	0	38	288.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	9.92	-40.6	0	3	-1	35	287.408	2	↓ MOL2 SDF SMILES Flexibase

52341791

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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)	4.19	10.4	-8.91	1	3	0	38	302.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.92	10.93	-40.47	0	3	-1	35	301.435	3	↓ MOL2 SDF SMILES Flexibase

52341792

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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)	4.19	11.18	-9.24	1	3	0	38	302.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.92	10.22	-39.56	0	3	-1	35	301.435	3	↓ MOL2 SDF SMILES Flexibase

42477081

Analogs

58872813

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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)	3.57	9.59	-9.41	1	3	0	38	288.416	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	9.29	-40.49	0	3	-1	35	287.408	2	↓ MOL2 SDF SMILES Flexibase

42477083

Analogs

58872813

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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)	3.57	9.8	-9.21	1	3	0	38	288.416	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	9.51	-39.89	0	3	-1	35	287.408	2	↓ MOL2 SDF SMILES Flexibase

42477085

Analogs

58872813

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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)	3.57	9.37	-9.12	1	3	0	38	288.416	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	9.05	-39.41	0	3	-1	35	287.408	2	↓ MOL2 SDF SMILES Flexibase

42477087

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58872813

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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)	3.57	9.17	-9.12	1	3	0	38	288.416	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.85	-39.07	0	3	-1	35	287.408	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 221724
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 = 221724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221724&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": "221724"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results