ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36755231

Analogs

32625198

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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	4.65	-8.97	1	4	0	59	215.256	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	2.59	-47.01	0	4	-1	62	214.248	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.09	-46.74	2	4	1	60	216.264	2	↓ MOL2 SDF SMILES Flexibase

56701969

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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)	2.22	7.58	-16.52	1	6	0	79	342.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.72	-57.41	0	6	-1	82	341.435	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	8.03	-51.69	2	6	1	80	343.451	5	↓ MOL2 SDF SMILES Flexibase

56701970

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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)	2.22	7.3	-14.28	1	6	0	79	342.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.5	-55.06	0	6	-1	82	341.435	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.76	-49.46	2	6	1	80	343.451	5	↓ MOL2 SDF SMILES Flexibase

56701992

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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)	2.17	8	-16.01	1	6	0	79	342.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.13	-56.93	0	6	-1	82	341.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.44	-51	2	6	1	80	343.451	6	↓ MOL2 SDF SMILES Flexibase

56701993

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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)	2.17	7.99	-16.09	1	6	0	79	342.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	6.13	-58.07	0	6	-1	82	341.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.44	-50.88	2	6	1	80	343.451	6	↓ MOL2 SDF SMILES Flexibase

65537935

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)	2.43	6.17	-14.32	2	6	0	88	342.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.32	-50.91	1	6	-1	91	341.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	6.62	-52.64	3	6	1	89	343.451	7	↓ MOL2 SDF SMILES Flexibase

65538855

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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)	2.44	6.61	-13.58	2	6	0	88	342.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	4.81	-51.15	1	6	-1	91	341.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.79	-51.75	3	6	1	89	343.451	7	↓ MOL2 SDF SMILES Flexibase

65538859

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)	2.44	6.3	-13.41	2	6	0	88	342.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	4.5	-50.8	1	6	-1	91	341.435	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.07	-51.72	3	6	1	89	343.451	7	↓ MOL2 SDF SMILES Flexibase

65566081

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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)	2.38	6.58	-14.29	2	6	0	88	342.443	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.74	-50.78	1	6	-1	91	341.435	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	7.04	-52.84	3	6	1	89	343.451	8	↓ MOL2 SDF SMILES Flexibase

65727747

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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)	2.90	6.8	-14.28	2	6	0	88	342.443	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5	-50.83	1	6	-1	91	341.435	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	7.26	-52.83	3	6	1	89	343.451	9	↓ MOL2 SDF SMILES Flexibase

69901372

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)	1.66	5.47	-14.28	2	6	0	88	314.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	3.67	-51.54	1	6	-1	91	313.381	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	5.93	-52.7	3	6	1	89	315.397	6	↓ MOL2 SDF SMILES Flexibase

69901375

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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)	1.66	5.47	-14.31	2	6	0	88	314.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	3.67	-51.53	1	6	-1	91	313.381	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	5.93	-52.66	3	6	1	89	315.397	6	↓ MOL2 SDF SMILES Flexibase

42091294

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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)	1.88	5.22	-16.08	2	6	0	88	314.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	3.41	-55.27	1	6	-1	91	313.381	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	5.68	-51.77	3	6	1	89	315.397	7	↓ MOL2 SDF SMILES Flexibase

42092447

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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	7.49	-16.51	1	6	0	79	328.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.67	-57.48	0	6	-1	82	327.408	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.94	-51.93	2	6	1	80	329.424	7	↓ MOL2 SDF SMILES Flexibase

42128163

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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)	-0.06	2.11	-16.83	2	6	0	88	258.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	0.25	-55.82	1	6	-1	91	257.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	2.57	-52.41	3	6	1	89	259.289	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110995
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 = 110995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110995&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": "110995"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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