ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52824879

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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)	3.04	8.09	-10.33	1	4	0	56	325.387	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	10.23	-50.19	2	4	1	57	326.395	7	↓ MOL2 SDF SMILES Flexibase

36643876

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14136797

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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)	2.39	5.47	-53.51	4	6	1	94	376.502	9	↓ MOL2 SDF SMILES Flexibase

13009261

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32206112
32206145

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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)	3.68	9.48	-37.58	2	3	1	34	339.793	6	↓ MOL2 SDF SMILES Flexibase

13013450

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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)	3.36	9.46	-45.33	2	4	1	43	331.411	8	↓ MOL2 SDF SMILES Flexibase

13013452

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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)	2.95	9.03	-49	2	5	1	52	361.437	8	↓ MOL2 SDF SMILES Flexibase

13013621

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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	6.01	-52.43	4	6	1	94	390.529	8	↓ MOL2 SDF SMILES Flexibase

23038361

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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)	4.73	10.84	-43.63	2	3	1	34	372.703	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.73	8.43	-7.35	1	3	0	32	371.695	6	↓ MOL2 SDF SMILES Flexibase

23038362

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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)	2.79	5.1	-57.82	4	6	1	94	417.338	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	2.73	-20.38	3	6	0	93	416.33	7	↓ MOL2 SDF SMILES Flexibase

23038363

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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)	4.00	10.62	-51.65	2	4	1	51	380.295	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.29	-12.83	1	4	0	49	379.287	7	↓ MOL2 SDF SMILES Flexibase

23038364

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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)	4.11	9.66	-44.02	2	4	1	43	368.284	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	7.23	-9.5	1	4	0	42	367.276	7	↓ MOL2 SDF SMILES Flexibase

23038365

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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)	5.36	11.6	-42.89	2	3	1	34	407.148	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	9.19	-9.38	1	3	0	32	406.14	6	↓ MOL2 SDF SMILES Flexibase

23038366

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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)	4.22	10.33	-44.34	2	3	1	34	356.248	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.93	-8	1	3	0	32	355.24	6	↓ MOL2 SDF SMILES Flexibase

23038367

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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)	3.81	10.65	-44.83	2	4	1	57	363.268	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.25	-8.28	1	4	0	56	362.26	6	↓ MOL2 SDF SMILES Flexibase

2783857

Analogs

4724776
32142060

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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)	3.87	1.08	-44.1	2	3	1	33	317.84	7	↓ MOL2 SDF SMILES Flexibase

2783983

Analogs

2784487
25534458

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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)	3.20	1.33	-41.88	2	4	1	42	313.421	8	↓ MOL2 SDF SMILES Flexibase

2784431

Analogs

4743680
32129855
32232322
32232340

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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)	2.86	1.04	-46.3	2	5	1	52	329.42	8	↓ MOL2 SDF SMILES Flexibase

2784487

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25534458
2783983

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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)	2.82	1.13	-42.47	2	4	1	42	299.394	7	↓ MOL2 SDF SMILES Flexibase

2784490

Analogs

453963

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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)	3.64	1.55	-42.43	2	3	1	33	297.422	7	↓ MOL2 SDF SMILES Flexibase

2786466

Analogs

4724692
32116065
32128435
32128439
37109535

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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)	3.59	1.73	-43.58	2	3	1	33	297.422	7	↓ MOL2 SDF SMILES Flexibase

16590258

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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)	3.99	8.72	-49.82	2	6	1	71	479.837	8	↓ MOL2 SDF SMILES Flexibase

16590543

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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)	3.36	8.22	-46.77	2	6	1	71	445.392	8	↓ MOL2 SDF SMILES Flexibase

52580724

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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)	3.33	10.22	-53.53	2	4	1	57	373.274	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.9	-9.42	1	4	0	56	372.266	6	↓ MOL2 SDF SMILES Flexibase

65165026

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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)	3.97	10.37	-47.05	2	4	1	43	375.92	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	8.32	-8.44	1	4	0	42	374.912	11	↓ MOL2 SDF SMILES Flexibase

69705644

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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)	2.33	8.04	-12.33	1	5	0	59	344.386	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24847
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 = 24847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24847&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": "24847"        

    });
</script>

ZINC 12

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