ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37599482

Analogs

44623711

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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)	2.27	7.54	-41.3	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.26	-8.59	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

37599496

Analogs

44623711

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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	7.77	-38.35	2	3	1	34	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.49	-8.98	1	3	0	30	243.354	4	↓ MOL2 SDF SMILES Flexibase

37599619

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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)	2.33	7.92	-41.66	2	3	1	34	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	6.63	-9.03	1	3	0	30	229.327	4	↓ MOL2 SDF SMILES Flexibase

37599633

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)	2.83	8.66	-41.57	2	3	1	34	244.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.38	-8.63	1	3	0	30	243.354	5	↓ MOL2 SDF SMILES Flexibase

37599646

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)	2.69	8.21	-41.02	2	3	1	34	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.93	-6.97	1	3	0	30	243.354	4	↓ MOL2 SDF SMILES Flexibase

37599731

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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)	2.04	7.32	-44.63	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.03	-9.04	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

37599745

Analogs

44623870
44623873

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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)	2.55	8.06	-44.56	2	3	1	34	248.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	6.78	-8.55	1	3	0	30	247.317	5	↓ MOL2 SDF SMILES Flexibase

37599758

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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)	2.40	7.61	-44.25	2	3	1	34	248.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.33	-8.53	1	3	0	30	247.317	4	↓ MOL2 SDF SMILES Flexibase

37599819

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)	2.56	7.76	-43.72	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.48	-8.32	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

37599833

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	8.51	-43.61	2	3	1	34	264.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.22	-7.85	1	3	0	30	263.772	5	↓ MOL2 SDF SMILES Flexibase

37599846

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)	2.92	8.05	-43.31	2	3	1	34	264.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.77	-7.89	1	3	0	30	263.772	4	↓ MOL2 SDF SMILES Flexibase

37599931

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)	2.69	7.86	-43.75	2	3	1	34	295.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.58	-8.26	1	3	0	30	294.196	4	↓ MOL2 SDF SMILES Flexibase

37599945

Analogs

44623977
44623980
44623983
44623998

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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	8.61	-43.67	2	3	1	34	309.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	7.33	-7.76	1	3	0	30	308.223	5	↓ MOL2 SDF SMILES Flexibase

37599958

Analogs

44623998

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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)	3.05	8.16	-43.3	2	3	1	34	309.231	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.87	-7.8	1	3	0	30	308.223	4	↓ MOL2 SDF SMILES Flexibase

37600043

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)	2.02	7.31	-44.78	2	3	1	34	234.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6.02	-11.9	1	3	0	30	233.29	4	↓ MOL2 SDF SMILES Flexibase

37600057

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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)	2.52	8.05	-44.62	2	3	1	34	248.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.77	-11.39	1	3	0	30	247.317	5	↓ MOL2 SDF SMILES Flexibase

37600070

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)	2.38	7.6	-44.2	2	3	1	34	248.325	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.32	-11.43	1	3	0	30	247.317	4	↓ MOL2 SDF SMILES Flexibase

37600155

Analogs

44624104

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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)	2.53	7.62	-40.55	2	3	1	34	250.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.34	-7.38	1	3	0	30	249.745	4	↓ MOL2 SDF SMILES Flexibase

37600169

Analogs

44624122
44624125

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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	8.37	-40.49	2	3	1	34	264.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.1	-7.02	1	3	0	30	263.772	5	↓ MOL2 SDF SMILES Flexibase

37600182

Analogs

44624104

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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	7.91	-38.22	2	3	1	34	264.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.65	-7.2	1	3	0	30	263.772	4	↓ MOL2 SDF SMILES Flexibase

42478478

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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)	0.12	1.87	-36.4	5	5	1	79	247.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	-0.28	-10.03	4	5	0	78	246.314	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 355099
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 = 355099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=355099&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": "355099"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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