ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53525247

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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)	1.65	6.98	-46.76	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.59	-91.6	3	3	2	36	209.337	5	↓ MOL2 SDF SMILES Flexibase

53525249

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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)	1.65	6.97	-46.98	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.58	-91.57	3	3	2	36	209.337	5	↓ MOL2 SDF SMILES Flexibase

52575535

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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)	0.51	5.99	-45.85	2	3	1	34	166.248	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	6.67	-95.02	3	3	2	36	167.256	4	↓ MOL2 SDF SMILES Flexibase

52575536

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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)	0.51	5.98	-45.91	2	3	1	34	166.248	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	6.66	-95.02	3	3	2	36	167.256	4	↓ MOL2 SDF SMILES Flexibase

52575589

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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)	1.25	8.38	-99.53	3	3	2	36	195.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.66	-41.87	2	3	1	34	194.302	5	↓ MOL2 SDF SMILES Flexibase

52575590

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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)	1.25	8.41	-99.4	3	3	2	36	195.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.7	-42.19	2	3	1	34	194.302	5	↓ MOL2 SDF SMILES Flexibase

52575604

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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)	1.01	7.74	-98.96	3	3	2	36	181.283	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	7.03	-42.37	2	3	1	34	180.275	5	↓ MOL2 SDF SMILES Flexibase

52575605

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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)	1.01	7.6	-96.26	3	3	2	36	181.283	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.91	-46.96	2	3	1	34	180.275	5	↓ MOL2 SDF SMILES Flexibase

52576226

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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)	0.60	5.93	-46.63	2	3	1	34	180.275	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	6.4	-91.59	3	3	2	36	181.283	4	↓ MOL2 SDF SMILES Flexibase

52576227

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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)	0.60	5.92	-47	2	3	1	34	180.275	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	6.39	-91.75	3	3	2	36	181.283	4	↓ MOL2 SDF SMILES Flexibase

52576279

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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)	1.34	8.11	-95.15	3	3	2	36	209.337	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	7.64	-42.53	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase

52576280

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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)	1.34	8.16	-94.88	3	3	2	36	209.337	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	7.69	-42.01	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase

52576294

Analogs

52277357
52277361
52277364
52277366

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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)	1.10	7.46	-94.64	3	3	2	36	195.31	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	6.99	-42.58	2	3	1	34	194.302	5	↓ MOL2 SDF SMILES Flexibase

52576295

Analogs

52277357
52277361
52277364
52277366

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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)	1.10	7.32	-93.08	3	3	2	36	195.31	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	6.85	-48.05	2	3	1	34	194.302	5	↓ MOL2 SDF SMILES Flexibase

69964480

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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)	1.08	6.3	-34.59	2	4	1	55	219.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	6.72	-9.21	1	4	0	54	218.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	7.47	-108.52	3	4	2	59	220.32	6	↓ MOL2 SDF SMILES Flexibase

69964483

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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)	1.08	6.19	-38.32	2	4	1	55	219.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.86	-8.64	1	4	0	54	218.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	7.35	-108.11	3	4	2	59	220.32	6	↓ MOL2 SDF SMILES Flexibase

69964701

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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	7.32	-47.19	2	3	1	34	208.329	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	7.78	-92.91	3	3	2	36	209.337	6	↓ MOL2 SDF SMILES Flexibase

69964703

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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	7.31	-47.29	2	3	1	34	208.329	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	7.77	-92.58	3	3	2	36	209.337	6	↓ MOL2 SDF SMILES Flexibase

49329586

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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)	-0.45	3.93	-50.18	3	4	1	49	223.344	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	4.41	-84.15	4	4	2	50	224.352	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	5.99	-119.07	4	4	2	50	224.352	7	↓ MOL2 SDF SMILES Flexibase

49329648

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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)	-0.72	3.43	-89.35	4	4	2	50	210.325	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	2.95	-50.34	3	4	1	49	209.317	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.72	5.69	-193.04	5	4	3	51	211.333	6	↓ MOL2 SDF SMILES Flexibase

49331184

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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)	-0.01	8.53	-51.32	1	5	0	62	237.303	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	9	-84.79	2	5	1	64	238.311	7	↓ MOL2 SDF SMILES Flexibase

37598381

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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)	-1.11	9.42	-45.81	1	8	0	108	268.273	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73228
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 = 73228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73228&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": "73228"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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