ZINC 12

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ZINC Item

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71389856

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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)	2.82	9.01	-8	0	4	0	49	281.359	4	↓ MOL2 SDF SMILES Flexibase

71389855

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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)	2.82	9.02	-8.19	0	4	0	49	281.359	4	↓ MOL2 SDF SMILES Flexibase

71389852

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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)	2.44	8.31	-8.49	0	4	0	49	267.332	3	↓ MOL2 SDF SMILES Flexibase

71389851

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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	8.34	-8.64	0	4	0	49	267.332	3	↓ MOL2 SDF SMILES Flexibase

48947376

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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)	1.81	5.94	-9.15	2	4	0	51	257.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	6.09	-23.28	3	4	1	53	258.345	3	↓ MOL2 SDF SMILES Flexibase

48947377

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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)	1.81	5.72	-7.77	2	4	0	51	257.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	6.05	-24.55	3	4	1	53	258.345	3	↓ MOL2 SDF SMILES Flexibase

48948408

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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	7.84	-9.93	0	4	0	42	270.332	4	↓ MOL2 SDF SMILES Flexibase

48948410

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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	7.82	-9.08	0	4	0	42	270.332	4	↓ MOL2 SDF SMILES Flexibase

48948444

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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)	2.26	9.43	-33.36	1	5	0	67	286.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.92	-52.96	0	5	-1	65	285.323	4	↓ MOL2 SDF SMILES Flexibase

48948446

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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)	2.26	9.26	-34.04	1	5	0	67	286.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.82	-51.29	0	5	-1	65	285.323	4	↓ MOL2 SDF SMILES Flexibase

48948556

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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)	2.03	5.45	-10.32	1	4	0	46	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.94	-21.53	2	4	1	47	273.356	4	↓ MOL2 SDF SMILES Flexibase

48948558

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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)	2.03	5.42	-9.6	1	4	0	46	272.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.87	-22.7	2	4	1	47	273.356	4	↓ MOL2 SDF SMILES Flexibase

48948617

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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)	3.26	9.41	-8.78	0	3	0	25	290.794	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	9.9	-22.53	1	3	1	27	291.802	4	↓ MOL2 SDF SMILES Flexibase

48948619

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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)	3.26	9.35	-8.18	0	3	0	25	290.794	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	9.79	-23.61	1	3	1	27	291.802	4	↓ MOL2 SDF SMILES Flexibase

48949330

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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)	2.25	7.81	-47.18	2	4	1	42	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.93	-8.13	1	4	0	37	285.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.25	-94.14	3	4	2	43	287.407	5	↓ MOL2 SDF SMILES Flexibase

48949332

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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)	2.25	7.92	-47.22	2	4	1	42	286.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.82	-8.32	1	4	0	37	285.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.42	-92.45	3	4	2	43	287.407	5	↓ MOL2 SDF SMILES Flexibase

48949501

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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)	1.87	6.09	-53.91	3	4	1	53	272.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	5.68	-8.83	2	4	0	51	271.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.64	-99.58	4	4	2	54	273.38	4	↓ MOL2 SDF SMILES Flexibase

48949503

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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)	1.87	5.94	-54.23	3	4	1	53	272.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	5.52	-8.08	2	4	0	51	271.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.42	-101.83	4	4	2	54	273.38	4	↓ MOL2 SDF SMILES Flexibase

48950432

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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)	2.56	8.69	-43.44	1	5	0	67	286.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.56	-53.02	0	5	-1	65	285.323	4	↓ MOL2 SDF SMILES Flexibase

48950434

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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)	2.56	8.64	-38.32	1	5	0	67	286.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.32	-50.69	0	5	-1	65	285.323	4	↓ MOL2 SDF SMILES Flexibase

48953708

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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	6.85	-8.77	2	4	0	51	271.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	7.03	-22.57	3	4	1	53	272.372	4	↓ MOL2 SDF SMILES Flexibase

48953710

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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	6.63	-7.39	2	4	0	51	271.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.98	-23.96	3	4	1	53	272.372	4	↓ MOL2 SDF SMILES Flexibase

48964457

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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)	2.86	8.58	-9.53	0	4	0	42	284.359	5	↓ MOL2 SDF SMILES Flexibase

48964460

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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)	2.86	8.56	-8.73	0	4	0	42	284.359	5	↓ MOL2 SDF SMILES Flexibase

48964905

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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)	2.40	6.06	-10.27	1	4	0	46	286.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.59	-21.3	2	4	1	47	287.383	5	↓ MOL2 SDF SMILES Flexibase

48964908

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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)	2.40	6.03	-9.48	1	4	0	46	286.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.49	-22.37	2	4	1	47	287.383	5	↓ MOL2 SDF SMILES Flexibase

48964960

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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)	3.64	9.96	-8.5	0	3	0	25	304.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.45	-22.15	1	3	1	27	305.829	5	↓ MOL2 SDF SMILES Flexibase

48964963

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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)	3.64	9.91	-7.96	0	3	0	25	304.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.4	-23.15	1	3	1	27	305.829	5	↓ MOL2 SDF SMILES Flexibase

48966127

Analogs

42424522
42424523

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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)	3.94	10.13	-8.57	0	3	0	25	304.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.46	-23.77	1	3	1	27	305.829	5	↓ MOL2 SDF SMILES Flexibase

48966130

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42424522
42424523

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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)	3.94	9.91	-7.09	0	3	0	25	304.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.29	-25.22	1	3	1	27	305.829	5	↓ MOL2 SDF SMILES Flexibase

37336724

Analogs

42825142
42825145

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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)	2.32	6.53	-38.93	2	5	0	76	272.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.09	-48.84	1	5	-1	74	271.296	4	↓ MOL2 SDF SMILES Flexibase

37336726

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42825142
42825145

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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)	2.32	6.55	-38.97	2	5	0	76	272.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.12	-48.79	1	5	-1	74	271.296	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541564
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 = 541564 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541564&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": "541564"        

    });
</script>

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