ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13682418

Analogs

41649476
41649487
41649518
41649532
41649608

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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)	3.56	8.43	-15.43	0	7	0	74	433.46	6	↓ MOL2 SDF SMILES Flexibase

41646498

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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)	4.45	10.33	-12.45	0	5	0	56	405.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	13.2	-56.97	1	5	1	57	406.433	4	↓ MOL2 SDF SMILES Flexibase

41646504

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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)	3.93	9.46	-15.54	0	7	0	74	447.487	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	12.33	-58.81	1	7	1	75	448.495	6	↓ MOL2 SDF SMILES Flexibase

41646510

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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)	4.34	9.56	-12.81	0	6	0	65	417.461	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	12.43	-54.42	1	6	1	66	418.469	5	↓ MOL2 SDF SMILES Flexibase

41646528

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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)	4.96	10.79	-11.8	0	5	0	56	421.88	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.96	13.65	-55.68	1	5	1	57	422.888	4	↓ MOL2 SDF SMILES Flexibase

41646537

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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)	5.57	11.18	-12.22	0	5	0	56	456.325	4	↓ MOL2 SDF SMILES Flexibase

41646540

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)	4.92	10.23	-11.81	0	5	0	56	421.88	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.92	13.09	-47.79	1	5	1	57	422.888	4	↓ MOL2 SDF SMILES Flexibase

41646577

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)	4.29	9.18	-12.38	0	6	0	65	417.461	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	12.04	-47.01	1	6	1	66	418.469	5	↓ MOL2 SDF SMILES Flexibase

41649466

Analogs

13685253
13722336
32502558

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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)	4.67	11.16	-12.85	0	5	0	56	419.452	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	14.03	-57.25	1	5	1	57	420.46	4	↓ MOL2 SDF SMILES Flexibase

41649476

Analogs

13682418
13722336
13685253

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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)	4.15	10.29	-15.9	0	7	0	74	461.514	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	13.16	-59.17	1	7	1	75	462.522	6	↓ MOL2 SDF SMILES Flexibase

41649487

Analogs

13685253
13722336
32502558

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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)	4.56	10.4	-13.16	0	6	0	65	431.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	13.26	-54.76	1	6	1	66	432.496	5	↓ MOL2 SDF SMILES Flexibase

41649518

Analogs

13685253
13722336
32502558

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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)	5.18	11.62	-12.23	0	5	0	56	435.907	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.18	14.48	-56.02	1	5	1	57	436.915	4	↓ MOL2 SDF SMILES Flexibase

41649532

Analogs

13722336
32502558
13685253

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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)	5.79	12.01	-12.66	0	5	0	56	470.352	4	↓ MOL2 SDF SMILES Flexibase

41649537

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)	5.14	11.05	-11.97	0	5	0	56	435.907	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	13.91	-47.64	1	5	1	57	436.915	4	↓ MOL2 SDF SMILES Flexibase

41649608

Analogs

13685253
13722336
32502558

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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)	4.52	10.01	-12.65	0	6	0	65	431.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	12.86	-46.85	1	6	1	66	432.496	5	↓ MOL2 SDF SMILES Flexibase

41656408

Analogs

13722336
32502558
13685253

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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)	4.07	9.24	-12.18	0	5	0	56	391.398	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	12.11	-55.55	1	5	1	57	392.406	4	↓ MOL2 SDF SMILES Flexibase

41656443

Analogs

13685253
13722336
32502558

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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)	4.59	9.7	-11.53	0	5	0	56	407.853	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	12.56	-54.25	1	5	1	57	408.861	4	↓ MOL2 SDF SMILES Flexibase

41656462

Analogs

13685253
13722336
32502558

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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)	5.19	10.09	-11.95	0	5	0	56	442.298	4	↓ MOL2 SDF SMILES Flexibase

41656468

Analogs

13685253
13722336
32502558

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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)	4.54	9.58	-11.76	0	5	0	56	407.853	4	↓ MOL2 SDF SMILES Flexibase

41656546

Analogs

13722336
32502558
13685253

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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)	3.92	8.52	-12.39	0	6	0	65	403.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	11.39	-47.28	1	6	1	66	404.442	5	↓ MOL2 SDF SMILES Flexibase

41660578

Analogs

13722336
32502558
13685253

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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)	4.29	10.08	-12.26	0	5	0	56	405.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	12.92	-55.45	1	5	1	57	406.433	4	↓ MOL2 SDF SMILES Flexibase

41660591

Analogs

13682418
32502558
13685253

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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)	3.78	9.21	-15.33	0	7	0	74	447.487	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	12.05	-57.1	1	7	1	75	448.495	6	↓ MOL2 SDF SMILES Flexibase

41660603

Analogs

32502558
13722336
13685253

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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)	4.19	9.31	-12.65	0	6	0	65	417.461	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	12.15	-52.84	1	6	1	66	418.469	5	↓ MOL2 SDF SMILES Flexibase

41660631

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)	4.81	10.53	-11.56	0	5	0	56	421.88	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.81	13.38	-54.11	1	5	1	57	422.888	4	↓ MOL2 SDF SMILES Flexibase

41660649

Analogs

13685253
13722336
32502558

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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)	5.41	10.92	-12.13	0	5	0	56	456.325	4	↓ MOL2 SDF SMILES Flexibase

41660654

Analogs

32502558
13685253
13722336

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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)	4.76	10.41	-11.98	0	5	0	56	421.88	4	↓ MOL2 SDF SMILES Flexibase

41660731

Analogs

13722336
32502558
13685253

Draw Identity 99% 90% 80% 70%

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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)	4.14	9.37	-12.68	0	6	0	65	417.461	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	12.22	-47.09	1	6	1	66	418.469	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225538
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 = 225538 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225538&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": "225538"        

    });
</script>

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