ZINC 12

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ZINC Item

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37083056

Analogs

42963331
42963335

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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)	1.64	2.82	-108.44	4	3	2	35	253.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	2.36	-33.84	3	3	1	34	252.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	-0.76	-44.8	3	3	1	34	252.426	3	↓ MOL2 SDF SMILES Flexibase

37083057

Analogs

42963331
42963335

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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)	1.64	4.78	-107.36	4	3	2	35	253.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	4.93	-33.5	3	3	1	34	252.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	2.35	-41.23	3	3	1	34	252.426	3	↓ MOL2 SDF SMILES Flexibase

62952459

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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)	1.76	4.59	-118.07	4	3	2	35	267.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	6.88	-99.3	4	3	2	35	267.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	2.76	-44.56	3	3	1	34	266.453	3	↓ MOL2 SDF SMILES Flexibase

62952460

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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)	1.76	4.47	-119.02	4	3	2	35	267.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	6.89	-97.62	4	3	2	35	267.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	2.74	-44.91	3	3	1	34	266.453	3	↓ MOL2 SDF SMILES Flexibase

62952562

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)	2.10	5.09	-119.43	4	3	2	35	281.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	3.31	-43.59	3	3	1	34	280.48	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.24	-101.37	4	3	2	35	281.488	4	↓ MOL2 SDF SMILES Flexibase

62952563

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)	2.10	5.11	-115.14	4	3	2	35	281.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	3.16	-44.65	3	3	1	34	280.48	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.56	-100.51	4	3	2	35	281.488	4	↓ MOL2 SDF SMILES Flexibase

69718517

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)	0.74	5.72	-96.87	4	3	2	35	225.38	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.06	-39.8	3	3	1	34	224.372	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.41	-0.68	2	3	0	32	223.364	1	↓ MOL2 SDF SMILES Flexibase

69718518

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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)	0.74	5.37	-100.61	4	3	2	35	225.38	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.15	-1.07	2	3	0	32	223.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.47	-41.5	3	3	1	34	224.372	1	↓ MOL2 SDF SMILES Flexibase

70187511

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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)	1.02	6.44	-171.42	5	3	3	37	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.62	-82.88	4	3	2	35	239.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	2.2	-42.6	3	3	1	34	238.399	3	↓ MOL2 SDF SMILES Flexibase

70187512

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)	1.02	6.44	-171.44	5	3	3	37	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.63	-82.9	4	3	2	35	239.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	2.2	-42.6	3	3	1	34	238.399	3	↓ MOL2 SDF SMILES Flexibase

70189071

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)	2.00	8.33	-169.52	4	3	3	25	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	6.52	-80.21	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.08	-37.87	2	3	1	23	252.426	4	↓ MOL2 SDF SMILES Flexibase

70189072

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)	2.00	8.31	-168	4	3	3	25	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	6.5	-78.57	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	4.07	-37.92	2	3	1	23	252.426	4	↓ MOL2 SDF SMILES Flexibase

70190289

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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	6.18	-88.85	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.74	-39.44	2	3	1	23	252.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	4.56	-102.58	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase

70190290

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)	1.94	5.9	-100.05	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.47	-39.31	2	3	1	23	252.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.33	-100.47	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase

37241467

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)	2.05	6.57	-82.93	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase

37241469

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)	2.05	6.56	-82.97	3	3	2	24	253.434	4	↓ MOL2 SDF SMILES Flexibase

37241471

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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	5.81	-81.68	3	3	2	24	239.407	3	↓ MOL2 SDF SMILES Flexibase

37241472

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)	1.55	5.8	-81.65	3	3	2	24	239.407	3	↓ MOL2 SDF SMILES Flexibase

37241474

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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	4.95	-82.15	3	3	2	24	225.38	2	↓ MOL2 SDF SMILES Flexibase

37241476

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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	4.95	-82.13	3	3	2	24	225.38	2	↓ MOL2 SDF SMILES Flexibase

42446438

Analogs

20442080
20442084
20442185

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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)	1.70	4.47	-113.27	4	3	2	35	253.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	2.61	-0.52	2	3	0	32	251.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.03	-33.45	3	3	1	34	252.426	3	↓ MOL2 SDF SMILES Flexibase

42446440

Analogs

20442080
20442084
20442185

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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)	1.70	4.5	-112.8	4	3	2	35	253.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	2.51	-0.52	2	3	0	32	251.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.94	-33.18	3	3	1	34	252.426	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139230
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 = 139230 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139230&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": "139230"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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