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

22684328

Analogs

31982968
31982973

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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	10.37	-78.07	2	6	0	74	410.543	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	8.04	-44.14	1	6	-1	73	409.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	10.79	-64.46	3	6	1	71	411.551	6	↓ MOL2 SDF SMILES Flexibase

22684332

Analogs

31982968
31982973

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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	11.07	-76.2	2	6	0	74	410.543	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	8.82	-43.62	1	6	-1	73	409.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	11.49	-62.05	3	6	1	71	411.551	6	↓ MOL2 SDF SMILES Flexibase

22700830

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)	3.06	9.59	-74.24	2	7	0	84	440.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	10.01	-61.05	3	7	1	81	441.577	8	↓ MOL2 SDF SMILES Flexibase

22700832

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)	3.06	9.58	-72.31	2	7	0	84	440.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	10	-59.34	3	7	1	81	441.577	8	↓ MOL2 SDF SMILES Flexibase

60615433

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)	2.09	2.5	-42.32	3	6	-1	101	374.829	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.83	-16.05	4	6	0	98	375.837	4	↓ MOL2 SDF SMILES Flexibase

66651174

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)	3.56	7.15	-42.97	2	5	-1	81	366.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.47	-15.25	3	5	0	78	367.474	4	↓ MOL2 SDF SMILES Flexibase

66651175

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)	3.56	7.2	-42.92	2	5	-1	81	366.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.52	-15.35	3	5	0	78	367.474	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 57550
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrct = trackref
iosrcn = bgt

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 = 57550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57550&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": "57550"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results