ZINC 12

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	6.18	-37.27	3	5	1	55	312.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.9	-7.74	2	5	0	54	311.813	6	↓ MOL2 SDF SMILES Flexibase

65543023

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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	6.43	-38.06	3	5	1	55	312.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.16	-7.63	2	5	0	54	311.813	6	↓ MOL2 SDF SMILES Flexibase

65550429

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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)	1.99	5.63	-42.71	3	5	1	55	296.366	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	3.34	-11.11	2	5	0	54	295.358	6	↓ MOL2 SDF SMILES Flexibase

65550433

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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)	1.99	5.88	-43.86	3	5	1	55	296.366	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	3.61	-11.96	2	5	0	54	295.358	6	↓ MOL2 SDF SMILES Flexibase

65551895

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Popular Name: methyl methyl

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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	7.07	-46.72	3	7	1	81	356.83	6	↓ MOL2 SDF SMILES Flexibase

65551897

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Popular Name: methyl methyl

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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	6.79	-46.29	3	7	1	81	356.83	6	↓ MOL2 SDF SMILES Flexibase

65587292

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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)	1.72	6.32	-46.88	3	6	1	72	320.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	4.01	-18.86	2	6	0	71	319.405	7	↓ MOL2 SDF SMILES Flexibase

65587296

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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)	1.72	5.97	-47.3	3	6	1	72	320.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.62	-17.94	2	6	0	71	319.405	7	↓ MOL2 SDF SMILES Flexibase

69815914

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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	5.11	-43.71	3	6	1	64	344.382	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	2.84	-12.58	2	6	0	63	343.374	8	↓ MOL2 SDF SMILES Flexibase

69815916

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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	5.37	-44.87	3	6	1	64	344.382	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.1	-13.25	2	6	0	63	343.374	8	↓ MOL2 SDF SMILES Flexibase

40552823

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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)	2.29	7.32	-54.74	3	6	0	86	291.351	5	↓ MOL2 SDF SMILES Flexibase

40552824

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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)	2.29	6.52	-61.5	3	6	0	86	291.351	5	↓ MOL2 SDF SMILES Flexibase

40552825

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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	6.92	-79.5	3	6	0	86	291.351	5	↓ MOL2 SDF SMILES Flexibase

40552826

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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	6.12	-78.55	3	6	0	86	291.351	5	↓ MOL2 SDF SMILES Flexibase

41637571

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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)	2.14	6.79	-44.68	3	5	1	63	290.387	5	↓ MOL2 SDF SMILES Flexibase

41637574

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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)	2.14	5.98	-44.02	3	5	1	63	290.387	5	↓ MOL2 SDF SMILES Flexibase

41703231

Analogs

43239722
27932437
27932443
41663375

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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)	2.12	6.77	-47.53	3	5	1	63	290.387	5	↓ MOL2 SDF SMILES Flexibase

41703233

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43239722
27932437
27932443
41663375

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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)	2.12	5.97	-45.45	3	5	1	63	290.387	5	↓ MOL2 SDF SMILES Flexibase

41704131

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49070041
49070042
49444133

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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)	1.78	4.55	-42.74	4	5	1	66	292.403	5	↓ MOL2 SDF SMILES Flexibase

41704133

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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)	1.78	3.74	-41.51	4	5	1	66	292.403	5	↓ MOL2 SDF SMILES Flexibase

41704135

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49070002
49070004
49070010
49070024
49070026

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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	4.55	-42.87	4	5	1	66	292.403	5	↓ MOL2 SDF SMILES Flexibase

41704137

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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	3.74	-41.6	4	5	1	66	292.403	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 397124
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 = 397124 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=397124&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": "397124"        

    });
</script>

ZINC 12

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