ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36136475

Analogs

37817314
37817315
37817388
37817389

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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)	3.04	6.85	-50.6	3	3	1	48	273.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	7.05	-7.74	2	3	0	46	272.392	2	↓ MOL2 SDF SMILES Flexibase

36136476

Analogs

37817314
37817315
37817388
37817389

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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)	3.04	6.97	-50.63	3	3	1	48	273.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	7.03	-7.69	2	3	0	46	272.392	2	↓ MOL2 SDF SMILES Flexibase

54993596

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)	3.94	10.18	-8.98	0	2	0	20	257.377	2	↓ MOL2 SDF SMILES Flexibase

54993597

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)	3.94	10.19	-8.84	0	2	0	20	257.377	2	↓ MOL2 SDF SMILES Flexibase

55531789

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)	4.10	10.08	-9.15	0	2	0	20	275.367	2	↓ MOL2 SDF SMILES Flexibase

55531791

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)	4.10	10.07	-9.19	0	2	0	20	275.367	2	↓ MOL2 SDF SMILES Flexibase

37816244

Analogs

37007298
37007299

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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)	3.69	7.36	-50.46	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	7.57	-7.13	2	3	0	46	306.837	2	↓ MOL2 SDF SMILES Flexibase

37816245

Analogs

37007298
37007299

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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)	3.69	7.48	-50.92	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	7.55	-7.22	2	3	0	46	306.837	2	↓ MOL2 SDF SMILES Flexibase

37816306

Analogs

44936649
44936653
44936657
44936661
58341022

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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	7.94	-51.64	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase

37816307

Analogs

44936649
44936653
44936657
44936661
58341022

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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	7.96	-51.72	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase

37817200

Analogs

36620521
36620522

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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)	3.67	7.69	-55.86	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	8.15	-8.46	2	3	0	46	306.837	2	↓ MOL2 SDF SMILES Flexibase

37817201

Analogs

36620521
36620522

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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)	3.67	7.31	-51.41	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	7.51	-7.83	2	3	0	46	306.837	2	↓ MOL2 SDF SMILES Flexibase

37817262

Analogs

36620521
36620522

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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)	2.46	7.64	-54.48	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase

37817263

Analogs

36620521
36620522

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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)	2.46	7.71	-54.76	3	3	1	48	307.845	2	↓ MOL2 SDF SMILES Flexibase

37817314

Analogs

36136475
36136476
36136699
36136701
36620767

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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)	3.44	7.79	-52.82	3	3	1	48	287.427	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.54	-7.88	2	3	0	46	286.419	2	↓ MOL2 SDF SMILES Flexibase

37817315

Analogs

36136475
36136476
36136699
36136701
36620767

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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)	3.44	7.42	-50.89	3	3	1	48	287.427	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.18	-8.41	2	3	0	46	286.419	2	↓ MOL2 SDF SMILES Flexibase

37817376

Analogs

36620767
36620768

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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)	2.23	7.74	-53.24	3	3	1	48	287.427	2	↓ MOL2 SDF SMILES Flexibase

37817377

Analogs

36620767
36620768

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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)	2.23	7.72	-43	3	3	1	48	287.427	2	↓ MOL2 SDF SMILES Flexibase

37817428

Analogs

48374469
48374470

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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)	3.82	7.46	-50.4	3	3	1	48	352.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	7.67	-7.13	2	3	0	46	351.288	2	↓ MOL2 SDF SMILES Flexibase

37817429

Analogs

48374469
48374470

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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)	3.82	7.58	-50.87	3	3	1	48	352.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	7.66	-7.19	2	3	0	46	351.288	2	↓ MOL2 SDF SMILES Flexibase

37817490

Analogs

55785183
55785184

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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)	2.61	8.05	-51.57	3	3	1	48	352.296	2	↓ MOL2 SDF SMILES Flexibase

37817491

Analogs

55785183
55785184

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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)	2.61	8.06	-51.65	3	3	1	48	352.296	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 65799
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 = 65799 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65799&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": "65799"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results