ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70289162

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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)	1.38	4.24	-41.59	3	4	1	53	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.76	-4.79	2	4	0	52	276.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.29	-101.66	4	4	2	54	278.396	4	↓ MOL2 SDF SMILES Flexibase

70289163

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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)	1.38	4.33	-42.02	3	4	1	53	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.85	-4.98	2	4	0	52	276.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.43	-101.49	4	4	2	54	278.396	4	↓ MOL2 SDF SMILES Flexibase

70289164

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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)	1.38	4.33	-41.89	3	4	1	53	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.85	-5.02	2	4	0	52	276.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.43	-101.53	4	4	2	54	278.396	4	↓ MOL2 SDF SMILES Flexibase

70289165

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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)	1.38	4.31	-42.05	3	4	1	53	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.83	-4.66	2	4	0	52	276.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.28	-101.37	4	4	2	54	278.396	4	↓ MOL2 SDF SMILES Flexibase

70289494

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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)	2.36	5.91	-37.1	2	4	1	42	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.42	-4.25	1	4	0	38	290.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.17	-97.43	3	4	2	43	292.423	5	↓ MOL2 SDF SMILES Flexibase

70289495

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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)	2.36	6.21	-37.1	2	4	1	42	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.71	-4.69	1	4	0	38	290.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.3	-96.93	3	4	2	43	292.423	5	↓ MOL2 SDF SMILES Flexibase

70289496

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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)	2.36	6.21	-37.08	2	4	1	42	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.71	-4.77	1	4	0	38	290.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.3	-96.96	3	4	2	43	292.423	5	↓ MOL2 SDF SMILES Flexibase

70289497

Analogs

Draw Identity 99% 90% 80% 70%

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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)	2.36	6.19	-37.21	2	4	1	42	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	4.69	-4.36	1	4	0	38	290.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.16	-96.87	3	4	2	43	292.423	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 530327
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 = 530327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=530327&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": "530327"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results