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

54931430

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)	1.18	2.14	-36.28	2	2	1	20	155.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	0.47	-0.82	1	2	0	15	154.257	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	2.65	-30.76	2	2	1	16	155.265	3	↓ MOL2 SDF SMILES Flexibase

54931431

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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)	1.18	2.11	-36.51	2	2	1	20	155.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	0.43	-0.97	1	2	0	15	154.257	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.37	-107.26	3	2	2	21	156.273	3	↓ MOL2 SDF SMILES Flexibase

54931485

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)	1.73	5.3	-111.22	3	2	2	21	170.3	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	1.51	-0.93	1	2	0	15	168.284	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.16	-36.84	2	2	1	20	169.292	5	↓ MOL2 SDF SMILES Flexibase

54931539

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)	1.52	4.83	-108.17	3	2	2	21	170.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.99	-36.68	2	2	1	20	169.292	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	1.32	-0.69	1	2	0	15	168.284	4	↓ MOL2 SDF SMILES Flexibase

54931550

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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)	1.16	1.79	-36.33	2	3	1	29	199.318	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	0.08	-2.01	1	3	0	24	198.31	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.82	-105.22	3	3	2	30	200.326	6	↓ MOL2 SDF SMILES Flexibase

54931551

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)	1.16	1.79	-37.2	2	3	1	29	199.318	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	0.51	-1.6	1	3	0	24	198.31	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.91	-105.91	3	3	2	30	200.326	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370869
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 = 370869 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370869&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": "370869"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results