ZINC 12

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ZINC Item

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41613678

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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)	1.51	5.07	-37.42	2	2	1	34	182.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	3.78	-6.66	1	2	0	29	181.26	4	↓ MOL2 SDF SMILES Flexibase

37334063

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42776312
42776315

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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)	3.26	8.41	-30.57	1	2	1	22	258.794	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	6.13	-3.41	0	2	0	20	257.786	5	↓ MOL2 SDF SMILES Flexibase

37334065

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42776312
42776315

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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)	3.26	8.43	-31.75	1	2	1	22	258.794	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	6.24	-4.52	0	2	0	20	257.786	5	↓ MOL2 SDF SMILES Flexibase

37334085

Analogs

42776172

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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)	2.87	8.26	-35.19	1	2	1	22	289.218	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	5.9	-7.94	0	2	0	20	288.21	5	↓ MOL2 SDF SMILES Flexibase

37334089

Analogs

42775901

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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	7.64	-32.36	1	2	1	22	210.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.28	-6.69	0	2	0	20	209.314	5	↓ MOL2 SDF SMILES Flexibase

37334095

Analogs

42775917

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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)	3.06	8.35	-33.38	1	2	1	22	289.218	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.09	-4.77	0	2	0	20	288.21	5	↓ MOL2 SDF SMILES Flexibase

37334101

Analogs

42775928
42775932

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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)	2.93	9.22	-31.7	1	2	1	22	238.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	6.88	-6.19	0	2	0	20	237.368	6	↓ MOL2 SDF SMILES Flexibase

37334103

Analogs

42775928
42775932

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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)	2.35	8.45	-31.94	1	2	1	22	224.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.09	-6.57	0	2	0	20	223.341	5	↓ MOL2 SDF SMILES Flexibase

37334133

Analogs

42776015

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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)	2.93	8.24	-33.3	1	2	1	22	244.767	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.98	-4.79	0	2	0	20	243.759	5	↓ MOL2 SDF SMILES Flexibase

37334257

Analogs

42776312
42776315

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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	7.99	-31.76	1	2	1	22	244.767	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.82	-4.45	0	2	0	20	243.759	4	↓ MOL2 SDF SMILES Flexibase

37334259

Analogs

42776312
42776315

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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	8.03	-32.92	1	2	1	22	244.767	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.86	-4.69	0	2	0	20	243.759	4	↓ MOL2 SDF SMILES Flexibase

37334279

Analogs

42776172

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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)	2.49	7.62	-36.38	1	2	1	22	275.191	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	5.4	-7.77	0	2	0	20	274.183	4	↓ MOL2 SDF SMILES Flexibase

37334283

Analogs

42775901

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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)	1.76	7	-33.03	1	2	1	22	196.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	4.6	-6.75	0	2	0	20	195.287	4	↓ MOL2 SDF SMILES Flexibase

37334289

Analogs

42775917

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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)	2.69	7.73	-34.14	1	2	1	22	275.191	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.33	-4.89	0	2	0	20	274.183	4	↓ MOL2 SDF SMILES Flexibase

37334295

Analogs

42775928
42775932

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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)	2.55	8.6	-32.55	1	2	1	22	224.349	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.22	-6.29	0	2	0	20	223.341	5	↓ MOL2 SDF SMILES Flexibase

37334297

Analogs

42775928
42775932

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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	7.81	-32.64	1	2	1	22	210.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	5.43	-6.62	0	2	0	20	209.314	4	↓ MOL2 SDF SMILES Flexibase

37334327

Analogs

42776015

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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)	2.56	7.62	-34.12	1	2	1	22	230.74	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	5.23	-4.95	0	2	0	20	229.732	4	↓ MOL2 SDF SMILES Flexibase

37335308

Analogs

42776312
42776315

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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)	3.77	9.16	-30.97	1	2	1	22	272.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.03	-4.64	0	2	0	20	271.813	6	↓ MOL2 SDF SMILES Flexibase

37335310

Analogs

42776312
42776315

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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)	3.77	9.19	-32.3	1	2	1	22	272.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	6.88	-4.16	0	2	0	20	271.813	6	↓ MOL2 SDF SMILES Flexibase

37335329

Analogs

42776172

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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)	3.37	9.01	-35.67	1	2	1	22	303.245	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.07	-7.76	0	2	0	20	302.237	6	↓ MOL2 SDF SMILES Flexibase

37335335

Analogs

42775901

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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	8.39	-32.81	1	2	1	22	224.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	6.44	-6.62	0	2	0	20	223.341	6	↓ MOL2 SDF SMILES Flexibase

37335341

Analogs

42775917

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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)	3.57	9.12	-33.9	1	2	1	22	303.245	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.17	-4.73	0	2	0	20	302.237	6	↓ MOL2 SDF SMILES Flexibase

37335347

Analogs

42775928
42775932

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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)	3.43	9.99	-32.2	1	2	1	22	252.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.04	-6.13	0	2	0	20	251.395	7	↓ MOL2 SDF SMILES Flexibase

37335349

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42775928
42775932

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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	9.2	-32.38	1	2	1	22	238.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.25	-6.48	0	2	0	20	237.368	6	↓ MOL2 SDF SMILES Flexibase

37335381

Analogs

42776015
42776795

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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)	3.44	9.02	-33.87	1	2	1	22	258.794	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.06	-4.8	0	2	0	20	257.786	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 554932
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 = 554932 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=554932&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": "554932"        

    });
</script>

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