ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35133874

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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)	0.39	-0.38	-33.44	3	6	0	87	266.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	-2.46	-56.79	2	6	-1	90	265.318	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	1.53	-61.69	4	6	1	91	267.334	5	↓ MOL2 SDF SMILES Flexibase

35133894

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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)	0.89	0.38	-33.45	3	6	0	87	280.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	-1.7	-56.6	2	6	-1	90	279.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	2.29	-62.05	4	6	1	91	281.361	6	↓ MOL2 SDF SMILES Flexibase

13012887

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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)	3.53	4.11	-18.38	1	6	0	85	322.415	6	↓ MOL2 SDF SMILES Flexibase

16587728

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21848647

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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)	2.24	3.91	-29.41	1	7	0	86	469.386	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.74	-85.07	2	7	1	88	470.394	4	↓ MOL2 SDF SMILES Flexibase

70304151

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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)	0.44	1.79	-58.6	3	5	1	66	253.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	0.62	-11.58	2	5	0	61	252.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	4.35	-131.66	4	5	2	67	254.359	5	↓ MOL2 SDF SMILES Flexibase

37207080

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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)	0.02	-1.23	-33.87	3	6	0	87	252.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	-3.31	-57.17	2	6	-1	90	251.291	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	0.68	-61.99	4	6	1	91	253.307	4	↓ MOL2 SDF SMILES Flexibase

37207180

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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)	-0.68	0.67	-34.29	2	6	0	78	266.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	-1.39	-57.32	1	6	-1	81	265.318	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.68	2.61	-61.35	3	6	1	83	267.334	4	↓ MOL2 SDF SMILES Flexibase

37328651

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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)	0.28	-0.46	-23.1	2	6	0	70	294.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	0.91	-64.34	3	6	1	75	295.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	1.81	-56.13	3	6	1	71	295.388	5	↓ MOL2 SDF SMILES Flexibase

49544750

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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)	3.33	5.28	-24.01	2	4	0	58	319.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	3.17	-49.32	1	4	-1	61	318.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.69	-54.59	3	4	1	62	320.463	6	↓ MOL2 SDF SMILES Flexibase

49544751

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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)	3.33	5.27	-25.09	2	4	0	58	319.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	3.2	-49.45	1	4	-1	61	318.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.7	-54.58	3	4	1	62	320.463	6	↓ MOL2 SDF SMILES Flexibase

42259636

Analogs

42259638

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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)	2.77	7.11	-55.5	3	4	1	62	300.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	4.48	-47.26	2	4	0	65	299.399	4	↓ MOL2 SDF SMILES Flexibase

42259638

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42259636

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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)	2.77	7.13	-55.75	3	4	1	62	300.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	4.5	-47.4	2	4	0	65	299.399	4	↓ MOL2 SDF SMILES Flexibase

42259686

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42259688

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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)	2.48	6.7	-55.2	3	4	1	62	304.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	2.95	-48.98	1	4	-1	61	302.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.57	-12.39	2	4	0	58	303.362	4	↓ MOL2 SDF SMILES Flexibase

42259688

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42259686

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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)	2.48	6.68	-55.07	3	4	1	62	304.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	3.06	-48.39	1	4	-1	61	302.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.69	-12.76	2	4	0	58	303.362	4	↓ MOL2 SDF SMILES Flexibase

42259728

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42259730

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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)	2.51	6.65	-60	3	4	1	62	304.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.55	-12.9	2	4	0	58	303.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4.02	-50.82	2	4	0	65	303.362	4	↓ MOL2 SDF SMILES Flexibase

42259730

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42259728

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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)	2.51	6.63	-59.98	3	4	1	62	304.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.55	-13.76	2	4	0	58	303.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	4	-50.01	2	4	0	65	303.362	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15255
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 = 15255 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15255&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": "15255"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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