ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

62491452

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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)	-0.27	2.09	-73.3	2	5	0	73	241.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.27	0.75	-45.77	1	5	-1	68	240.308	3	↓ MOL2 SDF SMILES Flexibase

23359426

Analogs

39489991

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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)	1.20	2.59	-38.21	2	4	1	41	284.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	0.22	-7.48	1	4	0	40	283.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	2.62	-38.63	2	4	1	41	284.449	5	↓ MOL2 SDF SMILES Flexibase

55068789

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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)	2.32	6.15	-33.94	1	3	1	21	288.868	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.22	-4.54	0	3	0	19	287.86	5	↓ MOL2 SDF SMILES Flexibase

55068792

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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)	2.32	5.99	-35.69	1	3	1	21	288.868	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.08	-4.83	0	3	0	19	287.86	5	↓ MOL2 SDF SMILES Flexibase

55068803

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43520746
43520748

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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	6.59	-35.98	1	3	1	21	302.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.59	-4.42	0	3	0	19	301.887	5	↓ MOL2 SDF SMILES Flexibase

55068806

Analogs

43520746
43520748

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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	6.6	-35.83	1	3	1	21	302.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.59	-4.4	0	3	0	19	301.887	5	↓ MOL2 SDF SMILES Flexibase

55068808

Analogs

43520746
43520748

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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	6.49	-34.2	1	3	1	21	302.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.69	-4.65	0	3	0	19	301.887	5	↓ MOL2 SDF SMILES Flexibase

55068810

Analogs

43520746
43520748

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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	6.5	-34.47	1	3	1	21	302.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.63	-4.63	0	3	0	19	301.887	5	↓ MOL2 SDF SMILES Flexibase

55068813

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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)	3.38	7.13	-36.22	1	3	1	21	316.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.25	-4.24	0	3	0	19	315.914	6	↓ MOL2 SDF SMILES Flexibase

55068815

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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)	3.38	7.18	-36.1	1	3	1	21	316.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.23	-4.21	0	3	0	19	315.914	6	↓ MOL2 SDF SMILES Flexibase

55068817

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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)	3.38	7.15	-34.72	1	3	1	21	316.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.34	-4.39	0	3	0	19	315.914	6	↓ MOL2 SDF SMILES Flexibase

55068820

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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)	3.38	7.15	-35.02	1	3	1	21	316.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	5.26	-4.36	0	3	0	19	315.914	6	↓ MOL2 SDF SMILES Flexibase

55080313

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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	6.32	-37.39	1	3	1	21	288.868	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.35	-4.97	0	3	0	19	287.86	5	↓ MOL2 SDF SMILES Flexibase

55080317

Analogs

43521294
43521296

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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)	2.79	6.85	-37.76	1	3	1	21	302.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	4.88	-4.42	0	3	0	19	301.887	5	↓ MOL2 SDF SMILES Flexibase

55080320

Analogs

43521294
43521296

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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)	2.79	6.87	-36.33	1	3	1	21	302.895	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	4.88	-4.74	0	3	0	19	301.887	5	↓ MOL2 SDF SMILES Flexibase

55080322

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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)	3.29	7.51	-36.58	1	3	1	21	316.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	5.56	-3.93	0	3	0	19	315.914	6	↓ MOL2 SDF SMILES Flexibase

55080325

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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)	3.29	7.49	-36.85	1	3	1	21	316.922	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	5.49	-4.4	0	3	0	19	315.914	6	↓ MOL2 SDF SMILES Flexibase

49533910

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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)	-0.30	0.81	-41.7	2	3	1	33	184.288	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	-0.54	-5.01	1	3	0	28	183.28	2	↓ MOL2 SDF SMILES Flexibase

42462716

Analogs

36190654

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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)	2.30	5.62	-34.68	1	3	1	21	288.868	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.73	-36.19	1	3	1	21	288.868	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	3.49	-4.96	0	3	0	19	287.86	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 108535
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 = 108535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=108535&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": "108535"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results