ZINC 12

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ZINC Item

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35370826

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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)	2.07	7.68	-10.22	1	4	0	46	322.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	7.82	-47.63	0	4	-1	43	321.254	3	↓ MOL2 SDF SMILES Flexibase

2788762

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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)	1.14	5.36	-19.58	2	5	0	66	299.153	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.2	-89.1	0	5	-2	66	297.137	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	5.44	-51.6	1	5	-1	63	298.145	2	↓ MOL2 SDF SMILES Flexibase

2789812

Analogs

5410217
8182901
8227563
2789478

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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)	1.23	4.92	-9.82	2	5	0	66	313.18	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	6.54	-92.71	0	5	-2	66	311.164	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.78	-50.36	1	5	-1	63	312.172	2	↓ MOL2 SDF SMILES Flexibase

2791836

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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)	1.54	7.65	-17.59	1	5	0	55	284.291	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	7.49	-51.42	0	5	-1	52	283.283	4	↓ MOL2 SDF SMILES Flexibase

2792568

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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)	1.00	8.74	-19.06	1	7	0	82	320.374	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	8.58	-51.34	0	7	-1	79	319.366	6	↓ MOL2 SDF SMILES Flexibase

41214180

Analogs

6499555
38632595
35418132

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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)	1.37	8.06	-11.06	1	6	0	64	306.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	8.83	-49.65	0	6	-1	62	305.383	6	↓ MOL2 SDF SMILES Flexibase

41214182

Analogs

36611503
35418184

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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)	1.94	9	-19.27	1	6	0	64	320.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	9.45	-49.74	0	6	-1	62	319.41	7	↓ MOL2 SDF SMILES Flexibase

38588135

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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	8.04	-20.03	1	7	0	82	320.374	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	7.92	-59.68	0	7	-1	79	319.366	6	↓ MOL2 SDF SMILES Flexibase

38588146

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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)	2.44	7.66	-9.8	1	4	0	46	329.198	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.73	-46.36	0	4	-1	43	328.19	3	↓ MOL2 SDF SMILES Flexibase

38588178

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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)	1.92	6.4	-14.47	1	6	0	64	328.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	6.48	-51.95	0	6	-1	62	327.336	6	↓ MOL2 SDF SMILES Flexibase

38588245

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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)	2.19	7.87	-11.16	1	5	0	55	288.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	7.8	-53.29	0	5	-1	52	287.368	6	↓ MOL2 SDF SMILES Flexibase

38588267

Analogs

35455617

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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)	2.07	7.96	-14.38	1	6	0	64	320.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	7.98	-49.51	0	6	-1	62	319.41	7	↓ MOL2 SDF SMILES Flexibase

38588277

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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)	2.37	7.83	-14.43	1	6	0	64	340.836	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	7.85	-56.4	0	6	-1	62	339.828	6	↓ MOL2 SDF SMILES Flexibase

38588281

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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)	1.72	8.65	-16.35	1	6	0	64	330.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	8.66	-55.89	0	6	-1	62	329.405	7	↓ MOL2 SDF SMILES Flexibase

38588299

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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)	2.10	7.61	-10.24	1	6	0	64	320.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.88	-51.05	0	6	-1	62	319.41	6	↓ MOL2 SDF SMILES Flexibase

38588304

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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)	1.71	7.82	-12.63	1	5	0	55	286.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	7.65	-55.27	0	5	-1	52	285.352	5	↓ MOL2 SDF SMILES Flexibase

38588362

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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)	2.12	7.47	-16.4	1	6	0	64	342.371	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.48	-59.66	0	6	-1	62	341.363	7	↓ MOL2 SDF SMILES Flexibase

38588381

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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)	2.11	6.62	-13.16	1	5	0	55	298.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.46	-53.24	0	5	-1	52	297.31	5	↓ MOL2 SDF SMILES Flexibase

38588419

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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)	2.29	7.32	-14.24	1	6	0	64	342.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.4	-51.62	0	6	-1	62	341.363	7	↓ MOL2 SDF SMILES Flexibase

38588496

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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)	1.57	6.37	-12.3	1	5	0	55	262.338	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.36	-52.77	0	5	-1	52	261.33	4	↓ MOL2 SDF SMILES Flexibase

38588531

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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)	1.17	5.67	-16.9	1	7	0	74	322.39	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.63	-55.29	0	7	-1	71	321.382	6	↓ MOL2 SDF SMILES Flexibase

38588546

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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	4.2	-15.1	2	6	0	75	278.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	4.21	-53.66	1	6	-1	73	277.329	4	↓ MOL2 SDF SMILES Flexibase

38588599

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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)	1.75	6.55	-16.76	1	6	0	64	328.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	6.56	-60.06	0	6	-1	62	327.336	6	↓ MOL2 SDF SMILES Flexibase

38588658

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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)	1.83	7.77	-14.76	1	6	0	64	318.402	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.78	-55.05	0	6	-1	62	317.394	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16744
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 = 16744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16744&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": "16744"        

    });
</script>

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