ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20128959

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)	1.46	6.55	-105.04	3	3	2	34	210.321	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	5.13	-35.87	2	3	1	30	209.313	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	4.02	-40.81	2	3	1	33	209.313	6	↓ MOL2 SDF SMILES Flexibase

20128961

Analogs

37997565
37997566

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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)	1.68	7.36	-105.36	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.94	-36.19	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	4.84	-40.87	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase

20128968

Analogs

45663037

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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	7.4	-109.46	3	3	2	34	289.217	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.98	-36.8	2	3	1	30	288.209	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	4.98	-43.64	2	3	1	33	288.209	6	↓ MOL2 SDF SMILES Flexibase

20129030

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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	7.12	-103.34	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.82	-35.93	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.59	-38.26	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase

20129031

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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	7.12	-103.26	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.81	-35.06	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.59	-38.38	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase

20129038

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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)	2.24	7.93	-103.37	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.63	-36.14	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.41	-38.06	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

20129039

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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)	2.24	7.93	-103.31	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.62	-35.2	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.41	-38.17	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

57994225

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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)	1.93	7.34	-101.4	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.11	-34.14	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.16	-39.54	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase

57994227

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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)	1.93	7.32	-107.57	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	5.95	-34.35	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.23	-36.61	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase

57994252

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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)	2.15	8.14	-107.95	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.89	-36.21	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.05	-36.59	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

57994254

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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)	2.15	8.17	-101.68	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.78	-34.33	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.98	-39.53	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

57994303

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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)	2.73	7.96	-105.65	3	3	2	34	258.793	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.73	-34.26	2	3	1	30	257.785	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.78	-42.86	2	3	1	33	257.785	6	↓ MOL2 SDF SMILES Flexibase

57994305

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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)	2.73	7.94	-112.74	3	3	2	34	258.793	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.57	-35.37	2	3	1	30	257.785	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.85	-39.9	2	3	1	33	257.785	6	↓ MOL2 SDF SMILES Flexibase

57994448

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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)	3.22	9.78	-106.06	3	3	2	34	320.449	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.55	-35.71	2	3	1	30	319.441	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	7.6	-43.3	2	3	1	33	319.441	9	↓ MOL2 SDF SMILES Flexibase

57994451

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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)	3.22	9.76	-112.73	3	3	2	34	320.449	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	8.39	-36.39	2	3	1	30	319.441	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	7.66	-40.32	2	3	1	33	319.441	9	↓ MOL2 SDF SMILES Flexibase

57994467

Analogs

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Popular Name: methyl methyl

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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)	1.91	8.84	-118.02	3	5	2	60	296.411	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	7.59	-39.93	2	5	1	56	295.403	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	6.74	-44.28	2	5	1	59	295.403	8	↓ MOL2 SDF SMILES Flexibase

57994469

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Popular Name: methyl methyl

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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)	1.91	8.86	-111.34	3	5	2	60	296.411	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	7.48	-37.65	2	5	1	56	295.403	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	6.68	-47.43	2	5	1	59	295.403	8	↓ MOL2 SDF SMILES Flexibase

57994588

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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)	2.67	9.4	-104.8	3	3	2	34	284.469	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	8.16	-35.6	2	3	1	30	283.461	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.21	-42.02	2	3	1	33	283.461	8	↓ MOL2 SDF SMILES Flexibase

57994590

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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)	2.67	9.37	-111.1	3	3	2	34	284.469	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	8	-35.95	2	3	1	30	283.461	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.28	-39.15	2	3	1	33	283.461	8	↓ MOL2 SDF SMILES Flexibase

37229440

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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)	1.54	7.33	-121.27	3	6	2	80	255.318	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	5.97	-42.17	2	6	1	75	254.31	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.89	-54.62	2	6	1	79	254.31	7	↓ MOL2 SDF SMILES Flexibase

37229463

Analogs

45664015
45684371

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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)	2.66	7.83	-107.17	3	3	2	34	336.217	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.47	-35	2	3	1	30	335.209	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.38	-42.55	2	3	1	33	335.209	6	↓ MOL2 SDF SMILES Flexibase

37229656

Analogs

37997670
37997671

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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)	2.19	8.68	-106.68	3	3	2	34	270.442	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	7.32	-36.32	2	3	1	30	269.434	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.23	-42.24	2	3	1	33	269.434	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25615
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 = 25615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25615&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": "25615"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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