ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19431598

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)	1.04	1.86	-28.75	3	5	0	68	293.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	4.19	-59.6	4	5	1	69	294.4	5	↓ MOL2 SDF SMILES Flexibase

13425526

Analogs

19841354
19841361

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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)	2.80	4.6	-11.36	1	4	0	42	341.249	4	↓ MOL2 SDF SMILES Flexibase

13425528

Analogs

19841427
19841434
43703841
43703843
176350

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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)	1.99	4.15	-11.12	1	4	0	42	262.353	4	↓ MOL2 SDF SMILES Flexibase

13425532

Analogs

19841511
19841514
43707738
43707739
43709507

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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)	2.02	3.46	-12.47	1	5	0	51	292.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.72	-46.58	2	5	1	52	293.387	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	3.59	-41.31	2	5	1	55	293.387	5	↓ MOL2 SDF SMILES Flexibase

13425534

Analogs

19841545
19841552
40162726
40162727
40162728

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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)	2.62	4.79	-7.4	1	4	0	42	296.798	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	7.06	-42.22	2	4	1	43	297.806	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	5	-39.52	2	4	1	46	297.806	4	↓ MOL2 SDF SMILES Flexibase

13425537

Analogs

19841564
19841571
43707675
43707676

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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)	2.15	4.04	-12.13	1	4	0	42	280.343	4	↓ MOL2 SDF SMILES Flexibase

69738610

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)	2.46	4.79	-8.1	1	4	0	42	308.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	6.88	-38.82	2	4	1	43	309.455	5	↓ MOL2 SDF SMILES Flexibase

69778667

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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)	2.13	2.93	-9.68	1	5	0	51	292.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.03	-42.66	2	5	1	52	293.387	5	↓ MOL2 SDF SMILES Flexibase

48927631

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)	1.78	4.09	-8.13	1	5	0	65	287.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.18	-40.2	2	5	1	67	288.371	4	↓ MOL2 SDF SMILES Flexibase

48927649

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)	1.80	4.04	-13.42	1	5	0	65	287.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	6.14	-46.78	2	5	1	67	288.371	4	↓ MOL2 SDF SMILES Flexibase

48927651

Analogs

42764369
42764374

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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)	1.83	4.05	-11.34	1	5	0	65	287.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	6.15	-47.09	2	5	1	67	288.371	4	↓ MOL2 SDF SMILES Flexibase

49067266

Analogs

36768986
36768987
36768990
36768991
36769020

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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)	2.81	4.77	-8.93	1	4	0	42	296.798	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	7.03	-46.15	2	4	1	43	297.806	5	↓ MOL2 SDF SMILES Flexibase

49067268

Analogs

36768986
36768987
36768990
36768991
36769020

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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)	2.81	4.77	-8.91	1	4	0	42	296.798	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	7.03	-46.11	2	4	1	43	297.806	5	↓ MOL2 SDF SMILES Flexibase

49067270

Analogs

36769024
36769025
36769028
36769029

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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	4.87	-8.9	1	4	0	42	341.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.13	-46.15	2	4	1	43	342.257	5	↓ MOL2 SDF SMILES Flexibase

49067272

Analogs

36769024
36769025
36769028
36769029

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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	4.87	-8.88	1	4	0	42	341.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.13	-46.11	2	4	1	43	342.257	5	↓ MOL2 SDF SMILES Flexibase

49067274

Analogs

36768994
36768995
36768996
36768997
36769024

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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	4.31	-9.55	1	4	0	42	280.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.57	-47	2	4	1	43	281.351	5	↓ MOL2 SDF SMILES Flexibase

49067276

Analogs

36768994
36768995
36768996
36768997
36769024

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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	4.31	-9.51	1	4	0	42	280.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.57	-46.95	2	4	1	43	281.351	5	↓ MOL2 SDF SMILES Flexibase

49067278

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	5.01	-7.18	1	4	0	42	341.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.28	-42.4	2	4	1	43	342.257	5	↓ MOL2 SDF SMILES Flexibase

49067280

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	5.01	-7.13	1	4	0	42	341.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.27	-42.33	2	4	1	43	342.257	5	↓ MOL2 SDF SMILES Flexibase

49067347

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)	2.07	3.95	-7.54	1	4	0	42	280.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.12	-41.18	2	4	1	43	281.351	4	↓ MOL2 SDF SMILES Flexibase

49067349

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)	2.07	4.12	-7.9	1	4	0	42	280.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.31	-40.31	2	4	1	43	281.351	4	↓ MOL2 SDF SMILES Flexibase

49067438

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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)	1.60	2.67	-9.06	1	5	0	51	278.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.86	-40.12	2	5	1	52	279.36	5	↓ MOL2 SDF SMILES Flexibase

49067440

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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)	1.60	2.67	-9.04	1	5	0	51	278.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.86	-40.13	2	5	1	52	279.36	5	↓ MOL2 SDF SMILES Flexibase

49067442

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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)	1.71	3.37	-7.94	1	4	0	42	266.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.56	-40.13	2	4	1	43	267.324	4	↓ MOL2 SDF SMILES Flexibase

49067444

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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)	1.71	3.37	-7.94	1	4	0	42	266.316	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.55	-40.11	2	4	1	43	267.324	4	↓ MOL2 SDF SMILES Flexibase

49067446

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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)	1.98	4.41	-8.55	1	4	0	42	294.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.6	-39.78	2	4	1	43	295.428	5	↓ MOL2 SDF SMILES Flexibase

49067448

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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)	1.98	4.41	-8.51	1	4	0	42	294.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.61	-39.77	2	4	1	43	295.428	5	↓ MOL2 SDF SMILES Flexibase

67963202

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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)	0.77	0.64	-16.95	3	6	0	85	305.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	2.81	-52.68	4	6	1	86	306.386	5	↓ MOL2 SDF SMILES Flexibase

67963203

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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)	0.77	0.82	-17.31	3	6	0	85	305.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	3	-51.73	4	6	1	86	306.386	5	↓ MOL2 SDF SMILES Flexibase

67963210

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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)	2.32	4.66	-10.65	1	5	0	65	321.808	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.84	-50.29	2	5	1	67	322.816	4	↓ MOL2 SDF SMILES Flexibase

67963211

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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)	2.32	4.83	-11.06	1	5	0	65	321.808	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	7.03	-49.48	2	5	1	67	322.816	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46115
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 = 46115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46115&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": "46115"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations