ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62841648

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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)	1.21	5.94	-78.95	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.98	-94.37	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	7.36	-168.23	4	3	3	25	242.431	3	↓ MOL2 SDF SMILES Flexibase

62841873

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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)	1.59	6.65	-78.33	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	5.79	-94.33	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	8.02	-169.06	4	3	3	25	256.458	4	↓ MOL2 SDF SMILES Flexibase

62850574

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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)	1.55	6.07	-92.61	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	5.47	-102.41	3	3	2	24	255.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	7.85	-188.69	4	3	3	25	256.458	4	↓ MOL2 SDF SMILES Flexibase

62850575

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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)	2.11	6.82	-93.18	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.23	-103.93	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	8.6	-190.55	4	3	3	25	270.485	5	↓ MOL2 SDF SMILES Flexibase

62851003

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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)	1.92	6.72	-92.46	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.28	-102.62	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	8.5	-189.81	4	3	3	25	270.485	5	↓ MOL2 SDF SMILES Flexibase

62851004

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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)	2.48	7.46	-93.07	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.03	-104.16	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	9.26	-191.71	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

37210452

Analogs

44516412
44517741
52273513
52273515
52273518

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Popular Name: ethyl ethyl

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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)	2.10	7.74	-106.21	3	5	2	51	299.459	5	↓ MOL2 SDF SMILES Flexibase

37210453

Analogs

44516412
44517741
52273513
52273515
52273518

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Popular Name: ethyl ethyl

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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)	2.10	7.79	-105.22	3	5	2	51	299.459	5	↓ MOL2 SDF SMILES Flexibase

37221213

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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)	3.40	7.79	-96.9	4	3	2	33	297.531	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.89	-74.64	4	3	2	33	297.531	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.73	-173.86	5	3	3	38	298.539	4	↓ MOL2 SDF SMILES Flexibase

37221214

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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)	3.40	7.81	-96.53	4	3	2	33	297.531	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.75	-74.17	4	3	2	33	297.531	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.65	-171.98	5	3	3	38	298.539	4	↓ MOL2 SDF SMILES Flexibase

37221215

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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	7.16	-96.22	4	3	2	33	283.504	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.1	-74.67	4	3	2	33	283.504	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.99	-171.11	5	3	3	38	284.512	3	↓ MOL2 SDF SMILES Flexibase

37221216

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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	7.13	-96.63	4	3	2	33	283.504	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	7.24	-75.2	4	3	2	33	283.504	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.08	-173.01	5	3	3	38	284.512	3	↓ MOL2 SDF SMILES Flexibase

37221479

Analogs

43970636
43970638

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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	9.72	-73.72	3	3	2	21	297.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.22	-96.52	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	10.64	-175.87	4	3	3	25	298.539	6	↓ MOL2 SDF SMILES Flexibase

37221480

Analogs

43970636
43970638

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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	9.48	-77.52	3	3	2	21	297.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.36	-96.74	3	3	2	24	297.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	10.56	-174.08	4	3	3	25	298.539	6	↓ MOL2 SDF SMILES Flexibase

37221481

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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	9.04	-74	3	3	2	21	283.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.67	-95.23	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	9.87	-174	4	3	3	25	284.512	5	↓ MOL2 SDF SMILES Flexibase

37221482

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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	8.74	-76.52	3	3	2	21	283.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.62	-95.29	3	3	2	24	283.504	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	9.81	-172.26	4	3	3	25	284.512	5	↓ MOL2 SDF SMILES Flexibase

37221483

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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	8.09	-76.83	3	3	2	21	269.477	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.96	-94.98	3	3	2	24	269.477	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	9.16	-171.52	4	3	3	25	270.485	4	↓ MOL2 SDF SMILES Flexibase

37221484

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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	8.32	-73.33	3	3	2	21	269.477	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.84	-94.83	3	3	2	24	269.477	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	9.24	-173.34	4	3	3	25	270.485	4	↓ MOL2 SDF SMILES Flexibase

37221493

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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	9.94	-75.47	3	3	2	21	297.531	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.63	-96.76	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	10.86	-177.76	4	3	3	25	298.539	7	↓ MOL2 SDF SMILES Flexibase

37221494

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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	9.7	-79.14	3	3	2	21	297.531	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	8.55	-96.89	3	3	2	24	297.531	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	10.78	-175.85	4	3	3	25	298.539	7	↓ MOL2 SDF SMILES Flexibase

37221495

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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)	2.91	9.11	-74.23	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	7.81	-95.38	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.03	-174.07	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

37221496

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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)	2.91	9.08	-79.13	3	3	2	21	283.504	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	7.86	-95.28	3	3	2	24	283.504	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.09	-175.93	4	3	3	25	284.512	6	↓ MOL2 SDF SMILES Flexibase

37221497

Analogs

44516957
44517874

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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	8.46	-74.75	3	3	2	21	269.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	7.15	-95.15	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	9.38	-173.22	4	3	3	25	270.485	5	↓ MOL2 SDF SMILES Flexibase

37221498

Analogs

44516957
44517874

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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	8.43	-79.63	3	3	2	21	269.477	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	7.21	-94.98	3	3	2	24	269.477	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	9.44	-175.17	4	3	3	25	270.485	5	↓ MOL2 SDF SMILES Flexibase

37221725

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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)	1.40	5.48	-105.71	3	5	2	58	319.515	5	↓ MOL2 SDF SMILES Flexibase

37221726

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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)	1.40	5.54	-104.71	3	5	2	58	319.515	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 287783
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 = 287783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=287783&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": "287783"        

    });
</script>

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