ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54935944

Analogs

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Physical Representations

Type pH range	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)	3.72	-39.77	2	5	1	45	236.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	-5.86	1	5	0	44	235.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	-76.76	3	5	2	47	237.351	4	↓ MOL2 SDF SMILES Flexibase

54936111

Analogs

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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)	1.11	5.37	-38.55	2	5	1	45	278.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.01	-5.58	1	5	0	44	277.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	7.75	-77.2	3	5	2	47	279.432	5	↓ MOL2 SDF SMILES Flexibase

54936113

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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)	1.11	5.54	-38.75	2	5	1	45	278.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.16	-5.57	1	5	0	44	277.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.69	-80.95	3	5	2	47	279.432	5	↓ MOL2 SDF SMILES Flexibase

54936745

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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)	-0.59	1.51	-44.17	3	5	1	58	222.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.59	0.15	-5.92	2	5	0	53	221.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	1.95	-80.83	4	5	2	59	223.324	4	↓ MOL2 SDF SMILES Flexibase

40770384

Analogs

40770386

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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)	1.46	6.03	-38.45	2	5	1	45	278.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.66	-5.47	1	5	0	44	277.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.4	-76.97	3	5	2	47	279.432	5	↓ MOL2 SDF SMILES Flexibase

40770386

Analogs

40770384

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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)	1.46	6.19	-38.66	2	5	1	45	278.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.82	-5.37	1	5	0	44	277.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	7.34	-80.92	3	5	2	47	279.432	5	↓ MOL2 SDF SMILES Flexibase

40770388

Analogs

40770390

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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)	2.04	6.82	-38.21	2	5	1	45	292.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.45	-5.14	1	5	0	44	291.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.26	-80.86	3	5	2	47	293.459	6	↓ MOL2 SDF SMILES Flexibase

40770390

Analogs

40770388

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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)	2.04	6.99	-38.32	2	5	1	45	292.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.62	-5.04	1	5	0	44	291.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	7.15	-77.17	3	5	2	47	293.459	6	↓ MOL2 SDF SMILES Flexibase

38579693

Analogs

38579642

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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)	1.16	5.61	-42.61	1	5	1	37	270.788	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.23	-6.39	0	5	0	35	269.78	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.49	-47.64	1	5	1	37	270.788	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 248600
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 = 248600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=248600&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": "248600"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results