ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41510983

Analogs

41512883
41513431
41584051
41584189

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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)	4.74	10.14	-40.83	2	6	1	73	487.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	10.71	-27.03	1	6	0	76	486.362	3	↓ MOL2 SDF SMILES Flexibase

41510987

Analogs

41512887
41584052

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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)	4.61	10.04	-41.12	2	6	1	73	442.919	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	10.62	-27.42	1	6	0	76	441.911	3	↓ MOL2 SDF SMILES Flexibase

41511520

Analogs

41511524

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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)	5.07	10.24	-39.05	2	6	1	73	501.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	11.01	-26.39	1	6	0	76	500.389	3	↓ MOL2 SDF SMILES Flexibase

41511524

Analogs

41511520

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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)	5.07	10.62	-38.41	2	6	1	73	501.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	11.19	-25.44	1	6	0	76	500.389	3	↓ MOL2 SDF SMILES Flexibase

41511528

Analogs

41511532

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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)	4.94	10.13	-39.25	2	6	1	73	456.946	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	10.9	-26.65	1	6	0	76	455.938	3	↓ MOL2 SDF SMILES Flexibase

41511532

Analogs

41511528

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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)	4.94	10.51	-38.5	2	6	1	73	456.946	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	11.09	-25.55	1	6	0	76	455.938	3	↓ MOL2 SDF SMILES Flexibase

41512310

Analogs

41512314
41583687
41583688
41583689

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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)	4.98	10.56	-40.79	2	6	1	73	501.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.13	-27.11	1	6	0	76	500.389	3	↓ MOL2 SDF SMILES Flexibase

41512314

Analogs

41583687
41583688
41583689
41512310

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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)	4.98	10.26	-41.5	2	6	1	73	501.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.02	-28.06	1	6	0	76	500.389	3	↓ MOL2 SDF SMILES Flexibase

41512318

Analogs

41512322
41583690
41583691
41583692

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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)	4.85	10.47	-40.95	2	6	1	73	456.946	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	11.04	-27.3	1	6	0	76	455.938	3	↓ MOL2 SDF SMILES Flexibase

41512322

Analogs

41583690
41583691
41583692
41512318

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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)	4.85	10.16	-41.6	2	6	1	73	456.946	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	10.93	-28.19	1	6	0	76	455.938	3	↓ MOL2 SDF SMILES Flexibase

41512883

Analogs

41584051
41510983

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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)	4.98	10.76	-41.76	2	6	1	73	501.397	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.33	-26.96	1	6	0	76	500.389	3	↓ MOL2 SDF SMILES Flexibase

41512887

Analogs

41510987

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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)	4.85	10.65	-42.07	2	6	1	73	456.946	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	11.23	-27.34	1	6	0	76	455.938	3	↓ MOL2 SDF SMILES Flexibase

41583687

Analogs

41583688
41583689
41512310
41512314

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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)	5.46	11.15	-40.8	2	6	1	73	515.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	11.71	-27.38	1	6	0	76	514.416	3	↓ MOL2 SDF SMILES Flexibase

41583688

Analogs

41583689
41583687
41512310
41512314

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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)	5.46	11.16	-40.54	2	6	1	73	515.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	11.73	-26.68	1	6	0	76	514.416	3	↓ MOL2 SDF SMILES Flexibase

41583689

Analogs

41583687
41583688
41512310
41512314

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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)	5.46	11.16	-40.41	2	6	1	73	515.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	11.72	-27.22	1	6	0	76	514.416	3	↓ MOL2 SDF SMILES Flexibase

41583690

Analogs

41583691
41583692
41512318
41512322

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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)	5.33	11.06	-40.95	2	6	1	73	470.973	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.33	11.62	-27.5	1	6	0	76	469.965	3	↓ MOL2 SDF SMILES Flexibase

41583691

Analogs

41583692
41583690
41512318
41512322

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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)	5.33	11.06	-40.69	2	6	1	73	470.973	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.33	11.63	-26.84	1	6	0	76	469.965	3	↓ MOL2 SDF SMILES Flexibase

41583692

Analogs

41583690
41583691
41512318
41512322

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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)	5.33	11.06	-40.51	2	6	1	73	470.973	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.33	11.62	-27.39	1	6	0	76	469.965	3	↓ MOL2 SDF SMILES Flexibase

41586202

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)	4.71	11.13	-51.1	2	8	1	100	514.982	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	8.87	-12.44	1	8	0	98	513.974	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	11.89	-35.82	1	8	0	102	513.974	6	↓ MOL2 SDF SMILES Flexibase

41586256

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)	4.34	10.49	-51.43	2	8	1	100	500.955	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.24	-12.58	1	8	0	98	499.947	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	11.26	-36.23	1	8	0	102	499.947	6	↓ MOL2 SDF SMILES Flexibase

41586417

Analogs

41586418

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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)	4.71	11.57	-45.9	2	8	1	100	514.982	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.89	-44.82	0	8	-1	101	512.966	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	9.32	-12.49	1	8	0	98	513.974	6	↓ MOL2 SDF SMILES Flexibase

41586418

Analogs

41586417

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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)	4.71	11.25	-46.56	2	8	1	100	514.982	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.79	-46.68	0	8	-1	101	512.966	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	12.01	-30.06	1	8	0	102	513.974	6	↓ MOL2 SDF SMILES Flexibase

41586525

Analogs

41586526

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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)	4.34	10.91	-46.33	2	8	1	100	500.955	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	9.24	-43.89	0	8	-1	101	498.939	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	11.48	-29.13	1	8	0	102	499.947	6	↓ MOL2 SDF SMILES Flexibase

41586526

Analogs

41586525

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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)	4.34	10.6	-46.86	2	8	1	100	500.955	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	9.13	-45.73	0	8	-1	101	498.939	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	8.37	-11.93	1	8	0	98	499.947	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537557
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 = 537557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=537557&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": "537557"        

    });
</script>

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