ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11816750

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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	-0.8	-50.38	2	6	1	67	407.416	5	↓ MOL2 SDF SMILES Flexibase

11817391

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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	-2.23	-51.04	2	6	1	67	365.457	5	↓ MOL2 SDF SMILES Flexibase

11820638

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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)	1.01	-3.13	-50.95	2	7	1	70	382.488	5	↓ MOL2 SDF SMILES Flexibase

11840282

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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)	1.19	-1.48	-53.78	2	6	1	67	375.399	4	↓ MOL2 SDF SMILES Flexibase

57995096

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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)	1.62	8.18	-50.15	2	8	1	87	446.597	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.82	-16.68	1	8	0	86	445.589	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.11	-49.54	2	8	1	87	446.597	8	↓ MOL2 SDF SMILES Flexibase

58003267

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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	9.7	-39.11	2	5	1	50	339.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	7.34	-9.98	1	5	0	48	338.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.63	-40	2	5	1	50	339.463	4	↓ MOL2 SDF SMILES Flexibase

58304878

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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)	1.33	8.69	-43.81	2	6	1	73	336.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	6.34	-11.58	1	6	0	72	335.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	6.82	-44.45	2	6	1	74	336.419	4	↓ MOL2 SDF SMILES Flexibase

58305500

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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	9.16	-38.98	2	5	1	50	325.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6.79	-9.77	1	5	0	48	324.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.08	-39.85	2	5	1	50	325.436	4	↓ MOL2 SDF SMILES Flexibase

58305524

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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)	1.69	8.37	-42.8	2	5	1	50	329.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	6.03	-13.43	1	5	0	48	328.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	8.85	-103.51	3	5	2	51	330.407	4	↓ MOL2 SDF SMILES Flexibase

58305569

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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	8.81	-40.5	2	5	1	50	345.854	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	6.47	-11.02	1	5	0	48	344.846	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	6.94	-41.7	2	5	1	50	345.854	4	↓ MOL2 SDF SMILES Flexibase

58314510

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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)	1.74	8.37	-40.02	2	5	1	50	329.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.02	-9.13	1	5	0	48	328.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.49	-41.01	2	5	1	50	329.399	4	↓ MOL2 SDF SMILES Flexibase

58314598

Analogs

39229381
39230301
39230302
39230334
39230551

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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	8.86	-41.04	2	6	1	59	341.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.51	-12.83	1	6	0	58	340.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	9.33	-100.35	3	6	2	60	342.443	5	↓ MOL2 SDF SMILES Flexibase

58332665

Analogs

39230526
39230527
39230534
39230535
39230539

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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)	2.25	8.82	-39.49	2	5	1	50	345.854	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.47	-8.77	1	5	0	48	344.846	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	6.95	-40.43	2	5	1	50	345.854	4	↓ MOL2 SDF SMILES Flexibase

58341002

Analogs

39229367
39230060
39230061
39230258

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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)	2.23	8.81	-41.09	2	5	1	50	345.854	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.46	-10.48	1	5	0	48	344.846	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	6.94	-42.47	2	5	1	50	345.854	4	↓ MOL2 SDF SMILES Flexibase

58343454

Analogs

39230551
39230552

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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)	1.63	7.6	-39.58	2	6	1	59	341.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.25	-10.09	1	6	0	58	340.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.73	-40.5	2	6	1	59	341.435	5	↓ MOL2 SDF SMILES Flexibase

58343474

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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)	1.58	8.3	-39.01	2	5	1	50	311.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	5.95	-9.86	1	5	0	48	310.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.43	-39.99	2	5	1	50	311.409	4	↓ MOL2 SDF SMILES Flexibase

58343513

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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	8.42	-43.56	2	5	1	50	347.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.07	-11.14	1	5	0	48	346.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.89	-107.13	3	5	2	51	348.397	4	↓ MOL2 SDF SMILES Flexibase

66941786

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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	6.01	-42.19	3	6	1	70	361.853	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.66	-11.6	2	6	0	69	360.845	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.44	-42.5	1	6	-1	72	359.837	4	↓ MOL2 SDF SMILES Flexibase

67514357

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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)	2.63	9.48	-36.67	2	5	1	50	359.881	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.1	-7.43	1	5	0	48	358.873	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	9.99	-96.03	3	5	2	51	360.889	4	↓ MOL2 SDF SMILES Flexibase

67540167

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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)	2.78	9.98	-40.94	2	5	1	50	353.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	7.62	-9.2	1	5	0	48	352.482	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.01	-37.45	2	5	1	50	353.49	4	↓ MOL2 SDF SMILES Flexibase

67754378

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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)	1.28	5.64	-53.29	3	7	1	87	369.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	5.16	-17.22	2	7	0	86	368.437	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49385
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 = 49385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49385&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": "49385"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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