ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6730268

Analogs

21292311

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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	2.83	0.03	-13.95	1	4	0	54	287.388	3	↓ MOL2 SDF SMILES Flexibase

22738476

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39549273
16722519

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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	7.68	-25.89	1	7	0	101	304.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.79	-49.24	0	7	-1	107	303.323	4	↓ MOL2 SDF SMILES Flexibase

22738481

Analogs

25444865
25444890
21668161
7407499

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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	6.66	-20.58	1	6	0	73	319.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	5.76	-49.06	0	6	-1	80	318.378	6	↓ MOL2 SDF SMILES Flexibase

22738484

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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)	0.47	4.01	-27.79	1	6	0	89	323.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	3.11	-56.67	0	6	-1	95	322.391	4	↓ MOL2 SDF SMILES Flexibase

22738487

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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)	0.49	4.02	-25.05	1	6	0	89	323.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	3.12	-53.74	0	6	-1	95	322.391	4	↓ MOL2 SDF SMILES Flexibase

22738513

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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)	2.66	8.05	-16.83	1	4	0	55	325.846	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	7.13	-49.36	0	4	-1	61	324.838	4	↓ MOL2 SDF SMILES Flexibase

22738555

Analogs

25445275

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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)	2.42	6.49	-20.63	1	5	0	64	354.229	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.58	-47.29	0	5	-1	70	353.221	4	↓ MOL2 SDF SMILES Flexibase

22738572

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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)	2.53	7.19	-17.91	1	4	0	55	342.193	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	6.28	-42.04	0	4	-1	61	341.185	3	↓ MOL2 SDF SMILES Flexibase

22738575

Analogs

16722945

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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)	3.00	7.57	-15.29	1	4	0	55	332.187	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.66	-40.29	0	4	-1	61	331.179	3	↓ MOL2 SDF SMILES Flexibase

22738589

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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)	1.51	5.78	-25.34	3	7	0	96	359.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.88	-53.51	2	7	-1	102	358.447	6	↓ MOL2 SDF SMILES Flexibase

22738591

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	2.49	6.69	-27.75	2	7	0	93	360.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	5.78	-62.28	1	7	-1	100	359.431	6	↓ MOL2 SDF SMILES Flexibase

22738594

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)	2.12	7.7	-19.37	1	8	0	110	320.33	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	6.79	-51.79	0	8	-1	116	319.322	5	↓ MOL2 SDF SMILES Flexibase

22738640

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)	2.89	7.01	-15.79	1	5	0	64	344.223	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.1	-41.97	0	5	-1	70	343.215	4	↓ MOL2 SDF SMILES Flexibase

22738672

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)	2.40	5.86	-18.26	1	6	0	73	384.255	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.93	-44.51	0	6	-1	80	383.247	5	↓ MOL2 SDF SMILES Flexibase

22738704

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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)	0.70	2.04	-22.94	3	7	0	115	338.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	1.12	-57.74	2	7	-1	121	337.406	4	↓ MOL2 SDF SMILES Flexibase

22738715

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)	0.83	3.17	-32.56	2	7	0	101	338.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	2.34	-112.34	0	7	-2	109	336.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.25	-60.48	1	7	-1	103	337.406	5	↓ MOL2 SDF SMILES Flexibase

22738734

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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	7.28	-21.12	1	5	0	64	311.313	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	6.38	-51.51	0	5	-1	70	310.305	5	↓ MOL2 SDF SMILES Flexibase

59003278

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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)	2.21	9.35	-39.08	2	6	1	69	333.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	6.91	-19.4	1	6	0	67	332.429	7	↓ MOL2 SDF SMILES Flexibase

5200727

Analogs

8710935
12633138
14661052
14714529
20886180

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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)	1.70	6.91	-16.21	1	5	0	58	288.376	4	↓ MOL2 SDF SMILES Flexibase

69055370

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)	1.79	7.59	-26.62	2	6	0	84	376.507	7	↓ MOL2 SDF SMILES Flexibase

69055393

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)	2.55	7.07	-20.7	1	6	0	73	341.339	6	↓ MOL2 SDF SMILES Flexibase

69055412

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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)	1.61	8.83	-13.84	1	8	0	104	333.373	5	↓ MOL2 SDF SMILES Flexibase

69055419

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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)	2.75	8.92	-17.05	1	4	0	55	319.455	5	↓ MOL2 SDF SMILES Flexibase

69055426

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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)	2.92	8.74	-17.64	1	6	0	73	361.467	8	↓ MOL2 SDF SMILES Flexibase

67432005

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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)	1.45	6.9	-43.05	3	6	1	80	361.491	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	5.06	-16.39	2	6	0	78	360.483	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4475
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 = 4475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4475&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": "4475"        

    });
</script>

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