ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61479417

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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	7.91	-41.8	1	4	0	58	223.272	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	5.6	-51.34	0	4	-1	57	222.264	5	↓ MOL2 SDF SMILES Flexibase

61479560

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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	8.81	-68.19	1	4	0	58	237.299	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	6.53	-49.72	0	4	-1	57	236.291	5	↓ MOL2 SDF SMILES Flexibase

61485665

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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)	1.53	7.29	-107.2	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.5	-35.47	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase

61485667

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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)	1.90	8.15	-107.07	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	6.35	-34.36	2	3	1	33	237.367	7	↓ MOL2 SDF SMILES Flexibase

61485670

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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)	2.41	8.9	-109.17	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	7.11	-34.99	2	3	1	33	251.394	8	↓ MOL2 SDF SMILES Flexibase

61485673

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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)	2.20	8.68	-104.84	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.88	-32.69	2	3	1	33	251.394	7	↓ MOL2 SDF SMILES Flexibase

61485680

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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)	1.15	5.4	-113.65	4	3	2	45	210.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	3.63	-40.61	3	3	1	44	209.313	5	↓ MOL2 SDF SMILES Flexibase

61485891

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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	7.99	-89.48	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	5.71	-37.48	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

61485895

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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)	2.13	8.76	-89.38	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.5	-36.61	2	3	1	33	251.394	7	↓ MOL2 SDF SMILES Flexibase

61485897

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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)	2.63	9.51	-90.83	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.26	-37.4	2	3	1	33	265.421	8	↓ MOL2 SDF SMILES Flexibase

61485899

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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	9.37	-88.71	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	7.08	-35.03	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

61485903

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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)	2.94	9.79	-87.25	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.51	-33.06	2	3	1	33	279.448	7	↓ MOL2 SDF SMILES Flexibase

61485905

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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)	2.87	10.29	-91.42	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	8.01	-37.17	2	3	1	33	279.448	8	↓ MOL2 SDF SMILES Flexibase

61485930

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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)	2.65	9.59	-110.51	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.11	-35.18	2	3	1	33	265.421	8	↓ MOL2 SDF SMILES Flexibase

61485962

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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)	2.71	9.1	-103.9	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.28	-30.81	2	3	1	33	265.421	7	↓ MOL2 SDF SMILES Flexibase

61486003

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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)	1.38	6.11	-94.14	4	3	2	45	224.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.83	-42.93	3	3	1	44	223.34	5	↓ MOL2 SDF SMILES Flexibase

37179374

Analogs

44511811
44511813
44516159
44517655
44517656

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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)	2.49	7.46	-37.62	2	2	1	30	208.325	4	↓ MOL2 SDF SMILES Flexibase

37179376

Analogs

44516159
44517655
44517656

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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)	2.49	7.47	-37.89	2	2	1	30	208.325	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 219257
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 = 219257 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=219257&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": "219257"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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