ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

68912637

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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)	1.67	5.5	-47.18	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.18	-6.07	1	3	0	32	224.348	2	↓ MOL2 SDF SMILES Flexibase

68912642

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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)	1.67	5.99	-47.51	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.68	-5.68	1	3	0	32	224.348	2	↓ MOL2 SDF SMILES Flexibase

68912646

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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)	1.67	6.04	-46.65	2	3	1	37	225.356	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.67	-5.89	1	3	0	32	224.348	2	↓ MOL2 SDF SMILES Flexibase

69351528

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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)	0.26	2.45	-22.73	3	7	0	96	310.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.65	-63.7	4	7	1	97	311.406	5	↓ MOL2 SDF SMILES Flexibase

69566469

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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)	1.92	5.11	-10.55	1	5	0	53	309.454	6	↓ MOL2 SDF SMILES Flexibase

69566473

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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)	1.92	5.16	-13.92	1	5	0	53	309.454	6	↓ MOL2 SDF SMILES Flexibase

55067621

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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	9.73	-76	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.88	-58.98	0	5	-1	64	295.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	7.25	-48.27	2	5	1	62	297.419	5	↓ MOL2 SDF SMILES Flexibase

55067624

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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	9.76	-75.46	1	5	0	65	296.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.94	-58.78	0	5	-1	64	295.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	7.31	-47.79	2	5	1	62	297.419	5	↓ MOL2 SDF SMILES Flexibase

69739904

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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)	1.32	3.08	-10.99	1	5	0	53	298.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	5.35	-48.05	2	5	1	54	299.435	7	↓ MOL2 SDF SMILES Flexibase

69739905

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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)	1.32	3.16	-9.72	1	5	0	53	298.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	5.4	-46.19	2	5	1	54	299.435	7	↓ MOL2 SDF SMILES Flexibase

65575318

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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)	0.34	1.64	-14.57	2	5	0	67	253.346	4	↓ MOL2 SDF SMILES Flexibase

69770713

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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)	2.67	4.76	-8.35	1	4	0	44	296.455	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.04	-45.4	2	4	1	45	297.463	5	↓ MOL2 SDF SMILES Flexibase

69770715

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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)	2.67	4.86	-7.45	1	4	0	44	296.455	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.07	-44.03	2	4	1	45	297.463	5	↓ MOL2 SDF SMILES Flexibase

69896276

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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)	0.97	4.9	-16.31	0	7	0	70	347.481	7	↓ MOL2 SDF SMILES Flexibase

69929943

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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)	1.84	3.65	-8.64	1	4	0	44	268.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.92	-45.02	2	4	1	45	269.409	5	↓ MOL2 SDF SMILES Flexibase

69929945

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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)	1.84	3.73	-7.9	1	4	0	44	268.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.97	-43.76	2	4	1	45	269.409	5	↓ MOL2 SDF SMILES Flexibase

37828093

Analogs

17071863
17071864
17071865

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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)	-0.07	4.62	-64.15	0	7	-1	98	317.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.07	2.15	-22.75	1	7	0	95	318.395	4	↓ MOL2 SDF SMILES Flexibase

37835470

Analogs

31808160
35083788
35083143
35083146
35135633

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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)	0.71	6.96	-60.79	0	5	-1	64	277.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	4.49	-15.69	1	5	0	61	278.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	6.73	-53.09	2	5	1	62	279.36	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 191607
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 = 191607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=191607&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": "191607"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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