ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52943779

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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)	3.08	6.64	-15.98	1	4	0	51	239.278	2	↓ MOL2 SDF SMILES Flexibase

57998320

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43461034
43461056

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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)	4.51	7.9	-12.45	1	4	0	51	332.201	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.47	-42.28	0	4	-1	49	331.193	4	↓ MOL2 SDF SMILES Flexibase

57998321

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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)	3.51	7.45	-50.19	1	5	-1	82	317.122	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	7.03	-91.4	0	5	-2	80	316.114	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	7.93	-57.52	2	5	0	83	318.13	2	↓ MOL2 SDF SMILES Flexibase

62666558

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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	8.07	-8.13	1	3	0	42	306.138	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	6.87	-39.32	0	3	-1	40	305.13	1	↓ MOL2 SDF SMILES Flexibase

62666561

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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)	3.19	7.48	-11.06	1	3	0	42	227.242	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.28	-44.9	0	3	-1	40	226.234	1	↓ MOL2 SDF SMILES Flexibase

62823638

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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)	2.97	5.06	-31.97	2	7	-1	112	333.125	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.29	-8.28	3	7	0	113	334.133	2	↓ MOL2 SDF SMILES Flexibase

62823640

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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	5.64	-13.54	3	7	0	113	255.237	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.45	-36.76	2	7	-1	112	254.229	2	↓ MOL2 SDF SMILES Flexibase

62824264

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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)	4.09	6.62	-7.14	3	4	0	68	415.032	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	5.43	-36.89	2	4	-1	66	414.024	1	↓ MOL2 SDF SMILES Flexibase

62824266

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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)	3.14	6.01	-9.98	3	4	0	68	336.136	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	4.83	-42.11	2	4	-1	66	335.128	1	↓ MOL2 SDF SMILES Flexibase

62825193

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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	5.65	-33	2	4	-1	66	445.92	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	6.9	-4.35	3	4	0	68	446.928	1	↓ MOL2 SDF SMILES Flexibase

62825194

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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)	3.60	6.24	-9.58	3	4	0	68	368.032	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.05	-38.06	2	4	-1	66	367.024	1	↓ MOL2 SDF SMILES Flexibase

62825840

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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)	3.84	6.95	-8.38	3	4	0	68	317.19	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	5.77	-40.49	2	4	-1	66	316.182	1	↓ MOL2 SDF SMILES Flexibase

62825842

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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)	2.88	6.35	-11.49	3	4	0	68	238.294	1	↓ MOL2 SDF SMILES Flexibase

62826649

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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)	3.80	5.05	-36	2	4	-1	66	367.024	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	6.3	-6.15	3	4	0	68	368.032	1	↓ MOL2 SDF SMILES Flexibase

62826653

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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)	2.84	5.64	-12.14	3	4	0	68	289.136	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.44	-41.14	2	4	-1	66	288.128	1	↓ MOL2 SDF SMILES Flexibase

63008138

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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)	3.95	7.05	-9.97	1	3	0	42	328.091	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	6.62	-30.07	0	3	-1	40	327.083	1	↓ MOL2 SDF SMILES Flexibase

63008141

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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)	2.99	6.45	-12.62	1	3	0	42	249.195	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.02	-35.1	0	3	-1	40	248.187	1	↓ MOL2 SDF SMILES Flexibase

63009818

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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)	2.22	4.24	-15.95	3	4	0	68	228.23	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	4.69	-29.69	4	4	1	69	229.238	1	↓ MOL2 SDF SMILES Flexibase

39270814

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44264409
44264540
44264712
44265180
44265226

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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)	3.30	6.79	-11.72	1	3	0	42	229.67	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.37	-43.29	0	3	-1	40	228.662	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37606
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 = 37606 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37606&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": "37606"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results