ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54789108

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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)	1.15	7.68	-49.72	2	3	1	42	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	6.86	-6.7	1	3	0	38	275.352	3	↓ MOL2 SDF SMILES Flexibase

54789109

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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)	1.15	7.69	-49.03	2	3	1	42	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	6.49	-5.38	1	3	0	38	275.352	3	↓ MOL2 SDF SMILES Flexibase

54789313

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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)	1.66	8.13	-48.86	2	3	1	42	292.815	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	7.31	-6.2	1	3	0	38	291.807	3	↓ MOL2 SDF SMILES Flexibase

54789314

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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)	1.66	8.14	-48.2	2	3	1	42	292.815	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.94	-4.92	1	3	0	38	291.807	3	↓ MOL2 SDF SMILES Flexibase

54789460

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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)	1.01	7.61	-48.6	2	3	1	42	258.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.79	-6.53	1	3	0	38	257.362	3	↓ MOL2 SDF SMILES Flexibase

54789461

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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)	1.01	7.62	-47.27	2	3	1	42	258.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.43	-5.58	1	3	0	38	257.362	3	↓ MOL2 SDF SMILES Flexibase

54790324

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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)	1.24	7.64	-49.92	2	3	1	42	290.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	6.45	-9.02	1	3	0	38	289.379	3	↓ MOL2 SDF SMILES Flexibase

54790325

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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)	1.24	7.64	-49.11	2	3	1	42	290.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	6.82	-8.9	1	3	0	38	289.379	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 154508
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 = 154508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=154508&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": "154508"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results