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ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22779512

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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)	1.69	6.75	-37.51	1	4	1	34	244.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.36	-6.75	0	4	0	33	243.31	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	4.65	-31.93	1	4	1	34	244.318	3	↓ MOL2 SDF SMILES Flexibase

26141302

Analogs

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Popular Name: ethyl ethyl

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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)	1.66	8.75	-41.59	1	8	1	86	374.417	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.43	-9.84	0	8	0	85	373.409	8	↓ MOL2 SDF SMILES Flexibase

52418585

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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)	1.18	5.65	-84.17	3	5	2	50	288.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	5.33	-43.49	2	5	1	49	287.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	7.57	-109.96	3	5	2	50	288.395	5	↓ MOL2 SDF SMILES Flexibase

52418591

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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)	0.80	3.8	-89.53	4	5	2	61	274.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.06	-6.58	2	5	0	59	272.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	3.48	-49.01	3	5	1	60	273.36	4	↓ MOL2 SDF SMILES Flexibase

39265322

Analogs

20230287

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.33	12.54	-52.89	1	9	1	110	481.451	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	10.33	-12.27	0	9	0	109	480.443	10	↓ MOL2 SDF SMILES Flexibase

39265324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.42	12.52	-48.24	1	9	1	110	427.481	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	10.29	-10.7	0	9	0	109	426.473	9	↓ MOL2 SDF SMILES Flexibase

39265373

Analogs

20230287

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Popular Name: ethyl ethyl

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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)	2.95	11.64	-53.18	1	9	1	110	467.424	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	9.43	-12.43	0	9	0	109	466.416	9	↓ MOL2 SDF SMILES Flexibase

39265376

Analogs

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Popular Name: ethyl ethyl

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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	11.6	-48.48	1	9	1	110	413.454	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	9.37	-10.75	0	9	0	109	412.446	8	↓ MOL2 SDF SMILES Flexibase

39265430

Analogs

26135952
24083389

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Popular Name: ethyl ethyl

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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)	1.84	10.05	-47.42	1	7	1	84	341.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	7.86	-12.69	0	7	0	83	340.383	6	↓ MOL2 SDF SMILES Flexibase

39265431

Analogs

26135952
24083389
25941288

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	1.89	10.17	-54.98	1	7	1	84	341.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.94	-10.75	0	7	0	83	340.383	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42830
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 = 42830 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42830&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": "42830"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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