ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52881473

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)	1.90	4.12	-7.79	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.37	-51.51	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase

52881474

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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)	1.90	4.05	-6.68	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.37	-51.45	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase

52922408

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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)	1.32	4.23	-9.27	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase

26147116

Analogs

47214062
47214065
6042911
6043097

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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	7.05	-15.12	1	5	0	75	248.282	5	↓ MOL2 SDF SMILES Flexibase

61453416

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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)	1.95	6.41	-9.38	2	3	0	46	232.327	4	↓ MOL2 SDF SMILES Flexibase

61453439

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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)	1.59	6.34	-8.96	2	3	0	46	232.327	4	↓ MOL2 SDF SMILES Flexibase

61453912

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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)	1.56	6.31	-9.79	2	3	0	46	232.327	4	↓ MOL2 SDF SMILES Flexibase

61457965

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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)	2.90	8.83	-8.83	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

61457968

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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)	2.90	8.85	-8.85	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

61479911

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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)	-0.18	5.15	-7.77	2	3	0	46	232.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	5.48	-42.47	3	3	1	48	233.335	4	↓ MOL2 SDF SMILES Flexibase

61480379

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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)	-0.18	5.19	-8.55	2	3	0	46	232.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	5.52	-42.45	3	3	1	48	233.335	4	↓ MOL2 SDF SMILES Flexibase

61480547

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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)	2.15	6.39	-6.85	2	3	0	46	246.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.12	-44.08	3	3	1	48	247.362	4	↓ MOL2 SDF SMILES Flexibase

61480549

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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)	2.15	6.09	-6.63	2	3	0	46	246.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.3	-47.41	3	3	1	48	247.362	4	↓ MOL2 SDF SMILES Flexibase

61482341

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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)	2.01	5.58	-10.2	1	3	0	41	233.311	4	↓ MOL2 SDF SMILES Flexibase

37179163

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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)	1.34	4.24	-9.12	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase

37179165

Analogs

45628556
45628557

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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)	1.70	4.32	-8.96	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase

37180709

Analogs

45630811
45630813
45630814
45630816

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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)	2.65	6.78	-7.96	1	2	0	29	237.73	4	↓ MOL2 SDF SMILES Flexibase

37180711

Analogs

45630811
45630813
45630814
45630816

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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)	2.65	6.78	-7.91	1	2	0	29	237.73	4	↓ MOL2 SDF SMILES Flexibase

37180815

Analogs

45631059
45631061
45631063
45631065

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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)	-0.42	3.4	-7.72	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	3.72	-43.41	4	3	1	57	219.308	4	↓ MOL2 SDF SMILES Flexibase

37180817

Analogs

45631059
45631061
45631063
45631065

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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)	-0.42	3.4	-7	3	3	0	55	218.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	3.72	-43.48	4	3	1	57	219.308	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30443
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 = 30443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30443&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": "30443"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results