ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36159627

Analogs

1725118
5807760
32007720

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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	3.11	-35.63	3	2	1	37	218.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	1.93	-2.08	2	2	0	32	217.721	2	↓ MOL2 SDF SMILES Flexibase

36159631

Analogs

1725118
5807760
32007720

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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	2.64	-39.26	3	2	1	37	218.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	1.46	-2.11	2	2	0	32	217.721	2	↓ MOL2 SDF SMILES Flexibase

36159634

Analogs

1725118
5807760
32007720

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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	2.86	-39.78	3	2	1	37	218.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	1.36	-2.88	2	2	0	32	217.721	2	↓ MOL2 SDF SMILES Flexibase

36159637

Analogs

1725118
5807760
32007720

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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	3.24	-36.07	3	2	1	37	218.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	1.87	-2.71	2	2	0	32	217.721	2	↓ MOL2 SDF SMILES Flexibase

69841537

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)	2.98	6.96	-31.96	2	1	1	17	196.339	3	↓ MOL2 SDF SMILES Flexibase

69841539

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)	2.98	6.97	-35.2	2	1	1	17	196.339	3	↓ MOL2 SDF SMILES Flexibase

69841551

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)	2.93	5.95	-34.99	2	1	1	17	247.181	2	↓ MOL2 SDF SMILES Flexibase

69841553

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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)	2.93	5.96	-36.04	2	1	1	17	247.181	2	↓ MOL2 SDF SMILES Flexibase

69841592

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)	2.93	5.89	-33.1	2	1	1	17	247.181	2	↓ MOL2 SDF SMILES Flexibase

69841594

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)	2.93	6.01	-29.38	2	1	1	17	247.181	2	↓ MOL2 SDF SMILES Flexibase

69842937

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)	1.78	2.99	-35.84	3	2	1	37	198.311	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.54	-2.75	2	2	0	32	197.303	2	↓ MOL2 SDF SMILES Flexibase

69842939

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)	1.78	3	-33.63	3	2	1	37	198.311	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.61	-2.08	2	2	0	32	197.303	2	↓ MOL2 SDF SMILES Flexibase

69842941

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)	1.78	3.06	-33.49	3	2	1	37	198.311	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.66	-2.52	2	2	0	32	197.303	2	↓ MOL2 SDF SMILES Flexibase

69842943

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)	1.78	3.05	-35.87	3	2	1	37	198.311	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.69	-2.31	2	2	0	32	197.303	2	↓ MOL2 SDF SMILES Flexibase

69844473

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)	2.16	3.6	-32.98	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2.17	-2.04	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

69844474

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)	2.16	3.45	-36.28	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2	-2.65	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

69844477

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)	2.16	3.45	-36.04	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2.05	-2.23	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

69844479

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)	2.16	3.85	-32.81	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2.73	-2.33	2	2	0	32	211.33	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26339
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 = 26339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26339&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": "26339"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results