ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

57916157

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)	1.21	3.51	-41.37	2	5	1	40	319.42	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	5.65	-80.68	3	5	2	41	320.428	6	↓ MOL2 SDF SMILES Flexibase

69844787

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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)	0.95	5.38	-76.08	3	6	2	50	328.501	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	3.19	-40.28	2	6	1	49	327.493	7	↓ MOL2 SDF SMILES Flexibase

69848509

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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)	0.37	0.64	-40.26	3	6	1	60	313.466	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	2.96	-77.48	4	6	2	61	314.474	6	↓ MOL2 SDF SMILES Flexibase

69848512

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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)	0.37	0.67	-40.47	3	6	1	60	313.466	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	2.96	-77.54	4	6	2	61	314.474	6	↓ MOL2 SDF SMILES Flexibase

37824962

Analogs

37267875
35649777

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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)	-1.22	1.61	-80.13	4	6	2	65	286.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.22	0.24	-36.28	3	6	1	60	285.412	5	↓ MOL2 SDF SMILES Flexibase

49560712

Analogs

42689863
42689864

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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)	0.37	3.6	-83.2	4	5	2	53	284.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.25	-39.97	3	5	1	49	283.44	5	↓ MOL2 SDF SMILES Flexibase

49560713

Analogs

42689863
42689864

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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)	0.37	3.66	-83.64	4	5	2	53	284.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.31	-40.05	3	5	1	49	283.44	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 173800
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 = 173800 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=173800&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": "173800"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results