ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19447372

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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)	3.78	5.86	-39.62	2	5	1	51	364.897	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	4.45	-5.99	1	5	0	47	363.889	6	↓ MOL2 SDF SMILES Flexibase

41478031

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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)	1.91	7.99	-40.55	1	5	0	67	286.331	3	↓ MOL2 SDF SMILES Flexibase

41478352

Analogs

32005116

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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)	2.00	7.21	-33.82	1	5	0	67	272.304	3	↓ MOL2 SDF SMILES Flexibase

41478552

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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)	1.81	9.61	-43.15	1	5	0	67	332.375	3	↓ MOL2 SDF SMILES Flexibase

41479044

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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)	4.07	8.72	-30.85	1	3	1	27	336.253	1	↓ MOL2 SDF SMILES Flexibase

48945679

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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)	1.30	4.3	-95.49	5	5	2	78	286.379	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.46	-5.32	3	5	0	75	284.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	3.87	-34.67	4	5	1	77	285.371	2	↓ MOL2 SDF SMILES Flexibase

48946186

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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)	2.67	6.87	-6.79	0	4	0	49	267.332	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	7.28	-37.48	1	4	1	50	268.34	1	↓ MOL2 SDF SMILES Flexibase

48946206

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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)	2.71	5.43	-39.84	3	4	1	53	302.423	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.01	-9.04	2	4	0	51	301.415	2	↓ MOL2 SDF SMILES Flexibase

48946264

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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)	2.48	7.61	-35.66	1	5	0	67	286.331	2	↓ MOL2 SDF SMILES Flexibase

41530984

Analogs

41530987
41530990

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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)	3.47	8.86	-7.99	0	4	0	49	313.426	2	↓ MOL2 SDF SMILES Flexibase

41530987

Analogs

41530990
41530984

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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)	3.47	8.32	-7.33	0	4	0	49	313.426	2	↓ MOL2 SDF SMILES Flexibase

41530990

Analogs

41530984
41530987

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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)	3.47	8.34	-7.36	0	4	0	49	313.426	2	↓ MOL2 SDF SMILES Flexibase

41680749

Analogs

32932686
32932687

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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)	3.03	7.91	-6.29	0	4	0	49	281.359	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.33	-37.56	1	4	1	50	282.367	1	↓ MOL2 SDF SMILES Flexibase

41680750

Analogs

32932686
32932687

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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)	3.03	7.9	-6.28	0	4	0	49	281.359	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.32	-37.58	1	4	1	50	282.367	1	↓ MOL2 SDF SMILES Flexibase

41872378

Analogs

41872380
41872382
41873342
41873343
43703231

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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	7.94	-27.03	1	3	1	27	257.357	1	↓ MOL2 SDF SMILES Flexibase

41872380

Analogs

41872382
41873342
41873343
43703231
43703232

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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	8.11	-27.17	1	3	1	27	257.357	1	↓ MOL2 SDF SMILES Flexibase

41872382

Analogs

41873342
41873343
43703231
43703232
41872378

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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	8.11	-27.17	1	3	1	27	257.357	1	↓ MOL2 SDF SMILES Flexibase

41873342

Analogs

41873343
43703231
43703232
41872378
41872380

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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)	2.92	7.34	-27.09	1	3	1	27	243.33	1	↓ MOL2 SDF SMILES Flexibase

41873343

Analogs

43703231
43703232
41872378
41872380
41872382

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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)	2.92	7.18	-26.89	1	3	1	27	243.33	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49723
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 = 49723 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49723&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": "49723"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results