ZINC 12

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ZINC Item

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36870976

Analogs

44651794

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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)	2.05	4.75	-49.78	4	3	1	56	224.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	4.88	-10.75	3	3	0	55	223.279	2	↓ MOL2 SDF SMILES Flexibase

36872346

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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)	0.73	5.51	-52.08	4	3	1	56	238.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	5.71	-8.57	3	3	0	55	237.306	2	↓ MOL2 SDF SMILES Flexibase

36872347

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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)	0.73	5.24	-45.94	4	3	1	56	238.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	5.45	-8.3	3	3	0	55	237.306	2	↓ MOL2 SDF SMILES Flexibase

36872524

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)	1.23	6.33	-51.07	4	3	1	56	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	6.57	-8.83	3	3	0	55	251.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.72	-119.53	5	3	2	58	253.349	3	↓ MOL2 SDF SMILES Flexibase

36872525

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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	6.06	-44.83	4	3	1	56	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	6.25	-8.66	3	3	0	55	251.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.7	-118.69	5	3	2	58	253.349	3	↓ MOL2 SDF SMILES Flexibase

36873939

Analogs

36872534
36872535
36323855

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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)	1.79	7.1	-52.39	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	7.34	-8.77	3	3	0	55	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.48	-122.44	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase

36873940

Analogs

36872534
36872535
36323855

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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)	1.79	6.83	-46.07	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	7.02	-8.6	3	3	0	55	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.47	-121.63	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase

36876240

Analogs

5807414
8649112

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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	6.71	-102.52	5	3	2	58	253.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	6.77	-49.69	4	3	1	56	252.341	4	↓ MOL2 SDF SMILES Flexibase

36876332

Analogs

36876337
19801050

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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)	1.85	5.47	-50.13	4	3	1	56	238.314	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	5.93	-112.13	5	3	2	58	239.322	3	↓ MOL2 SDF SMILES Flexibase

36876757

Analogs

40424419
27109008

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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)	2.89	8.27	-90.03	5	3	2	58	281.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	8.34	-48.44	4	3	1	56	280.395	6	↓ MOL2 SDF SMILES Flexibase

36876916

Analogs

36872534
36872535

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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)	2.01	7.59	-52.57	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	7.83	-8.7	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	7.94	-123.8	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36876917

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)	2.01	7.31	-46.02	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	7.54	-8.45	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	7.96	-122.54	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877167

Analogs

36872534
36872535
36323855

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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)	1.48	6.69	-50.84	4	3	1	56	266.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	6.9	-8.75	3	3	0	55	265.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	7.18	-119.85	5	3	2	58	267.376	3	↓ MOL2 SDF SMILES Flexibase

36877168

Analogs

36872534
36872535
36323855

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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)	1.48	6.31	-45.21	4	3	1	56	266.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	6.51	-8.58	3	3	0	55	265.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	7.29	-118.02	5	3	2	58	267.376	3	↓ MOL2 SDF SMILES Flexibase

36877326

Analogs

36877334
44651794
44651893
44651946

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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)	2.42	6.62	-44.01	3	3	1	45	238.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.71	-8.65	2	3	0	41	237.306	3	↓ MOL2 SDF SMILES Flexibase

36877847

Analogs

36872534
36872535

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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)	1.98	7.31	-52.03	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	7.49	-8.4	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.92	-121.51	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877848

Analogs

36872534
36872535

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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)	1.98	8.03	-52.43	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	8.21	-7.72	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.81	-122.48	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877849

Analogs

36872534
36872535

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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)	1.98	6.95	-46.22	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	7.21	-7.78	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.79	-121.4	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877850

Analogs

36872534
36872535

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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)	1.98	7.83	-45.82	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	8.04	-7.22	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.94	-120.85	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

70204022

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)	2.39	7.49	-95.31	5	3	2	58	267.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.56	-49.39	4	3	1	56	266.368	5	↓ MOL2 SDF SMILES Flexibase

70318326

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)	2.52	7.43	-108.25	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	7.5	-52.33	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase

70318327

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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)	2.52	7.43	-107.19	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	7.5	-48.91	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118395
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 = 118395 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118395&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": "118395"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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