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ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62954872

Analogs

42446288
42446290

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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)	3.31	8.84	-33.69	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.71	-5.21	0	2	0	20	237.387	2	↓ MOL2 SDF SMILES Flexibase

62954873

Analogs

42446288
42446290

Draw Identity 99% 90% 80% 70%

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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)	3.31	8.84	-33.71	1	2	1	22	238.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.72	-5.22	0	2	0	20	237.387	2	↓ MOL2 SDF SMILES Flexibase

62954949

Analogs

42446288
42446290

Draw Identity 99% 90% 80% 70%

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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)	3.65	9.31	-34.1	1	2	1	22	252.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.18	-5.05	0	2	0	20	251.414	3	↓ MOL2 SDF SMILES Flexibase

62954950

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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)	3.65	9.32	-34.11	1	2	1	22	252.422	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.2	-5.1	0	2	0	20	251.414	3	↓ MOL2 SDF SMILES Flexibase

69793591

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)	2.98	8.54	-32.26	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	6.78	-4.85	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69793593

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)	2.98	8.53	-32.73	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	6.78	-4.88	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

42432171

Analogs

42432172

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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	4.5	-30.36	2	3	1	42	226.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	2.49	-7.59	1	3	0	41	225.332	2	↓ MOL2 SDF SMILES Flexibase

42432172

Analogs

42432171

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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	4.47	-28.95	2	3	1	42	226.34	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	2.33	-6.04	1	3	0	41	225.332	2	↓ MOL2 SDF SMILES Flexibase

42446288

Analogs

42446290
61818747
61818748
62954872
62954873

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	3.25	8.72	-33.67	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.59	-5.26	0	2	0	20	223.36	2	↓ MOL2 SDF SMILES Flexibase

42446290

Analogs

61818747
61818748
62954872
62954873
62954949

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.25	8.72	-33.68	1	2	1	22	224.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.59	-5.14	0	2	0	20	223.36	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318522
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 = 318522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318522&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": "318522"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results