ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49628353

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)	-0.68	-0.88	-13.19	2	6	0	75	289.335	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.68	1.38	-50.5	3	6	1	76	290.343	4	↓ MOL2 SDF SMILES Flexibase

49629356

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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)	-1.25	-0.18	-54.74	4	6	1	82	289.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.25	-0.58	-11.22	3	6	0	80	288.351	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.25	2.09	-99.12	5	6	2	83	290.367	4	↓ MOL2 SDF SMILES Flexibase

24986796

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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)	1.26	2.24	-58.42	1	5	-1	54	294.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	2.68	-35.49	2	5	0	57	295.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	4.26	-77.4	2	5	0	56	295.408	4	↓ MOL2 SDF SMILES Flexibase

60531508

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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)	0.82	2.1	-13.79	1	6	0	64	293.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.47	-49.99	2	6	1	65	294.375	6	↓ MOL2 SDF SMILES Flexibase

61430307

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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)	2.96	6.64	-13.25	0	5	0	46	353.894	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	8.91	-47.59	1	5	1	47	354.902	9	↓ MOL2 SDF SMILES Flexibase

70005851

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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)	1.40	3.73	-7.93	2	6	0	66	320.437	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.65	-43.16	3	6	1	68	321.445	6	↓ MOL2 SDF SMILES Flexibase

49419906

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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)	-1.34	-2.85	-12.61	3	7	0	98	278.312	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.34	-0.59	-51.97	4	7	1	99	279.32	5	↓ MOL2 SDF SMILES Flexibase

41903499

Analogs

39549572
39549571
21065138
21065141
21065146

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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)	1.55	2.77	-7.45	1	5	0	54	331.338	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	4.73	-44.03	2	5	1	56	332.346	5	↓ MOL2 SDF SMILES Flexibase

41940016

Analogs

41940019
41940022

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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)	1.52	2.22	-8.93	1	5	0	54	297.786	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.49	-47.28	2	5	1	56	298.794	4	↓ MOL2 SDF SMILES Flexibase

41940019

Analogs

41940022
41940016

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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)	1.52	2.51	-8.64	1	5	0	54	297.786	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.44	-46.76	2	5	1	56	298.794	4	↓ MOL2 SDF SMILES Flexibase

41940022

Analogs

41940016
41940019

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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)	1.52	2.5	-8.65	1	5	0	54	297.786	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.46	-46.63	2	5	1	56	298.794	4	↓ MOL2 SDF SMILES Flexibase

41940100

Analogs

41940103
41940106

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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)	1.45	2.42	-8.85	1	5	0	54	342.237	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.69	-47.25	2	5	1	56	343.245	4	↓ MOL2 SDF SMILES Flexibase

41940103

Analogs

41940106
41940100

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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)	1.45	2.71	-8.64	1	5	0	54	342.237	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.64	-46.72	2	5	1	56	343.245	4	↓ MOL2 SDF SMILES Flexibase

41940106

Analogs

41940100
41940103

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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)	1.45	2.7	-8.56	1	5	0	54	342.237	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.66	-46.63	2	5	1	56	343.245	4	↓ MOL2 SDF SMILES Flexibase

41953841

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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)	0.45	0.81	-60.55	1	5	-1	54	266.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.28	1.16	-36.44	2	5	0	57	267.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	3.08	-78.53	2	5	0	56	267.354	4	↓ MOL2 SDF SMILES Flexibase

41953872

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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)	-0.18	0.93	-9.55	1	5	0	54	249.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	3.2	-45.12	2	5	1	56	250.322	4	↓ MOL2 SDF SMILES Flexibase

42027548

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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)	0.88	2.09	-7.68	1	5	0	54	277.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	5.67	-42.08	2	5	1	56	278.376	5	↓ MOL2 SDF SMILES Flexibase

42027552

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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)	0.88	2.92	-8.51	1	5	0	54	277.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	5.09	-40.15	2	5	1	56	278.376	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2760
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 = 2760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2760&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": "2760"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results