ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41646552

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)	2.47	5.19	-12.07	0	6	0	65	341.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	8.06	-44.63	1	6	1	66	342.371	4	↓ MOL2 SDF SMILES Flexibase

41646560

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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)	3.15	6.43	-9.88	0	5	0	56	325.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	9.41	-41.56	1	5	1	57	326.372	2	↓ MOL2 SDF SMILES Flexibase

41646569

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)	2.74	5.88	-11.38	0	6	0	65	355.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.73	-47.4	1	6	1	66	356.398	5	↓ MOL2 SDF SMILES Flexibase

41646571

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)	3.60	7.86	-10.02	0	5	0	56	339.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.35	-43.63	1	5	1	57	340.399	3	↓ MOL2 SDF SMILES Flexibase

41649559

Analogs

22935573
13691029
20624828

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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)	2.69	6.01	-12.3	0	6	0	65	355.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.87	-44.57	1	6	1	66	356.398	4	↓ MOL2 SDF SMILES Flexibase

41649577

Analogs

20624828
13691029
13692149

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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)	3.38	7.26	-10.15	0	5	0	56	339.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	10.23	-41.47	1	5	1	57	340.399	2	↓ MOL2 SDF SMILES Flexibase

41649593

Analogs

13691029
20624828
22935573

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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)	2.96	6.7	-11.53	0	6	0	65	369.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	9.55	-47.36	1	6	1	66	370.425	5	↓ MOL2 SDF SMILES Flexibase

41649598

Analogs

20624828
13691029

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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)	3.83	8.68	-10.18	0	5	0	56	353.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	11.15	-44.08	1	5	1	57	354.426	3	↓ MOL2 SDF SMILES Flexibase

41656491

Analogs

20624828
13691029
13685253

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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	4.54	-12.15	0	6	0	65	327.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	7.42	-44.81	1	6	1	66	328.344	4	↓ MOL2 SDF SMILES Flexibase

41656509

Analogs

13691029
20624828
13692006

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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)	2.78	5.78	-9.88	0	5	0	56	311.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.76	-41.73	1	5	1	57	312.345	2	↓ MOL2 SDF SMILES Flexibase

41656528

Analogs

13691029
20624828
13685253

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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)	2.36	5.23	-11.42	0	6	0	65	341.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	8.08	-47.61	1	6	1	66	342.371	5	↓ MOL2 SDF SMILES Flexibase

41656534

Analogs

13691029
20624828
13722336

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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)	3.23	7.17	-9.7	0	5	0	56	325.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	9.69	-44.47	1	5	1	57	326.372	3	↓ MOL2 SDF SMILES Flexibase

41660678

Analogs

20624828
13691029
22935573

Draw Identity 99% 90% 80% 70%

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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)	2.31	5.37	-12.31	0	6	0	65	341.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	8.22	-44.8	1	6	1	66	342.371	4	↓ MOL2 SDF SMILES Flexibase

41660695

Analogs

20624828
13691029
9422806

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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)	3.00	6.62	-10.09	0	5	0	56	325.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	9.59	-41.68	1	5	1	57	326.372	2	↓ MOL2 SDF SMILES Flexibase

41660713

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)	2.58	6.06	-11.64	0	6	0	65	355.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.91	-47.56	1	6	1	66	356.398	5	↓ MOL2 SDF SMILES Flexibase

41660719

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)	3.45	8.02	-9.82	0	5	0	56	339.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	10.51	-44.39	1	5	1	57	340.399	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 560493
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrcn = adwords
iosrct = adnet
iocnl1 = google_adsense
iocnl3 = legacy

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 = 560493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=560493&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": "560493"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results