ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20128730

Analogs

37997557
37997558

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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)	1.96	7.4	-106.36	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.98	-35.53	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.12	-41.07	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase

20128732

Analogs

37997565
37997566

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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)	2.18	8.22	-106.63	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.8	-35.84	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	5.94	-41.16	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

20128738

Analogs

37860313

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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	8.13	-110.8	3	3	2	34	303.244	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.71	-36.39	2	3	1	30	302.236	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.85	-44.52	2	3	1	33	302.236	6	↓ MOL2 SDF SMILES Flexibase

20128785

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)	2.52	7.96	-104.69	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.66	-35.62	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.68	-38.55	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

20128786

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)	2.52	7.84	-104.81	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.53	-35	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.51	-38.93	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

20128793

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)	2.74	8.78	-104.72	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	7.48	-35.85	2	3	1	30	251.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.5	-38.37	2	3	1	33	251.394	6	↓ MOL2 SDF SMILES Flexibase

20128794

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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)	2.74	8.79	-104.78	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	7.48	-35.03	2	3	1	30	251.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.51	-38.27	2	3	1	33	251.394	6	↓ MOL2 SDF SMILES Flexibase

36122753

Analogs

19913091
19913093

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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)	3.07	9.13	-102.29	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.93	-33.56	2	3	1	30	265.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	7.01	-37.49	2	3	1	33	265.421	6	↓ MOL2 SDF SMILES Flexibase

37200180

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)	2.38	8.52	-122.57	3	6	2	80	283.372	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	7.15	-39.45	2	6	1	75	282.364	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.41	-55.49	2	6	1	79	282.364	7	↓ MOL2 SDF SMILES Flexibase

37200181

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)	2.38	8.52	-122.28	3	6	2	80	283.372	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	7.15	-39.37	2	6	1	75	282.364	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.41	-55.38	2	6	1	79	282.364	7	↓ MOL2 SDF SMILES Flexibase

37200185

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)	3.50	9.02	-108.11	3	3	2	34	364.271	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.65	-32.87	2	3	1	30	363.263	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.91	-43.23	2	3	1	33	363.263	6	↓ MOL2 SDF SMILES Flexibase

37200186

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)	3.50	9.02	-107.98	3	3	2	34	364.271	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.65	-32.96	2	3	1	30	363.263	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.91	-43.18	2	3	1	33	363.263	6	↓ MOL2 SDF SMILES Flexibase

37200235

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)	3.03	9.87	-107.53	3	3	2	34	298.496	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	8.5	-34.54	2	3	1	30	297.488	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.76	-42.86	2	3	1	33	297.488	8	↓ MOL2 SDF SMILES Flexibase

37200236

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)	3.03	9.87	-107.49	3	3	2	34	298.496	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	8.5	-34.5	2	3	1	30	297.488	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.76	-42.84	2	3	1	33	297.488	8	↓ MOL2 SDF SMILES Flexibase

37229264

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)	2.05	8.04	-123.29	3	6	2	80	269.345	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	6.67	-42.71	2	6	1	75	268.337	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.82	-55.48	2	6	1	79	268.337	7	↓ MOL2 SDF SMILES Flexibase

37229279

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)	3.17	8.54	-108.97	3	3	2	34	350.244	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.17	-35.36	2	3	1	30	349.236	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.32	-43.2	2	3	1	33	349.236	6	↓ MOL2 SDF SMILES Flexibase

37229400

Analogs

37997670
37997671

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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)	2.70	9.39	-108.44	3	3	2	34	284.469	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	8.02	-36.7	2	3	1	30	283.461	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.16	-42.9	2	3	1	33	283.461	8	↓ MOL2 SDF SMILES Flexibase

37233676

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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)	2.29	8.66	-124.93	3	6	2	80	283.372	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.29	-42	2	6	1	75	282.364	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.41	-55.55	2	6	1	79	282.364	7	↓ MOL2 SDF SMILES Flexibase

37233682

Analogs

44516531
44517772

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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)	3.41	9.15	-110.52	3	3	2	34	364.271	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	7.79	-35.49	2	3	1	30	363.263	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.91	-43.27	2	3	1	33	363.263	6	↓ MOL2 SDF SMILES Flexibase

37233753

Analogs

37997670
37997671
44516903
44517859

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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	10	-110	3	3	2	34	298.496	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	8.63	-37.01	2	3	1	30	297.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.76	-42.83	2	3	1	33	297.488	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25506
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 = 25506 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25506&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": "25506"        

    });
</script>

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Structural Results Found: (before additional filtering)

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