ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13011081

Analogs

8840581
8840715
8840769

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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)	4.53	9.35	-12.32	1	5	0	66	400.544	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.53	9.43	-42.03	0	5	-1	69	399.536	6	↓ MOL2 SDF SMILES Flexibase

13011083

Analogs

21755694
8840732

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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)	3.59	7.6	-12.69	1	5	0	66	396.871	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	7.67	-34.93	0	5	-1	69	395.863	5	↓ MOL2 SDF SMILES Flexibase

13011084

Analogs

8840734

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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)	2.82	6.93	-13	1	5	0	66	344.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.93	-46.28	0	5	-1	69	343.428	5	↓ MOL2 SDF SMILES Flexibase

13011086

Analogs

21755713
8840584
8840740

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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)	3.26	7.07	-13.42	1	6	0	76	388.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.15	-41.65	0	6	-1	78	387.481	6	↓ MOL2 SDF SMILES Flexibase

13011089

Analogs

32087842
8840755

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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)	3.08	7.11	-12.42	1	5	0	66	380.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.22	-39.11	0	5	-1	69	379.408	5	↓ MOL2 SDF SMILES Flexibase

22732856

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)	3.23	7.76	-13.91	1	5	0	66	358.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.84	-41.72	0	5	-1	69	357.455	5	↓ MOL2 SDF SMILES Flexibase

22732861

Analogs

21755835

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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)	3.22	7.58	-15.74	1	6	0	76	388.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.65	-47.77	0	6	-1	78	387.481	6	↓ MOL2 SDF SMILES Flexibase

22732863

Analogs

17051002

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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)	2.86	6.89	-14.04	1	5	0	66	344.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.96	-41.7	0	5	-1	69	343.428	4	↓ MOL2 SDF SMILES Flexibase

22732868

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)	2.84	6.71	-15.83	1	6	0	76	374.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	6.78	-47.81	0	6	-1	78	373.454	5	↓ MOL2 SDF SMILES Flexibase

22732871

Analogs

17050999

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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)	3.28	5.1	-14.04	2	5	0	75	330.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	5.17	-42.24	1	5	-1	77	329.401	4	↓ MOL2 SDF SMILES Flexibase

22732874

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)	3.27	4.93	-15.84	2	6	0	85	360.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	5	-48.26	1	6	-1	87	359.427	5	↓ MOL2 SDF SMILES Flexibase

69510517

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)	2.26	3.9	-59.45	2	8	-1	125	375.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.97	-111.26	1	8	-2	127	374.374	5	↓ MOL2 SDF SMILES Flexibase

69737244

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)	2.91	4.33	-13.49	2	5	0	75	334.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	4.36	-48.96	1	5	-1	77	333.364	3	↓ MOL2 SDF SMILES Flexibase

69848412

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)	2.48	6.02	-13.8	1	5	0	66	348.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	6.06	-49.8	0	5	-1	69	347.391	3	↓ MOL2 SDF SMILES Flexibase

67123943

Analogs

8962480

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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)	3.17	5.58	-18.06	2	8	0	121	375.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.08	-42.28	1	8	-1	123	374.398	5	↓ MOL2 SDF SMILES Flexibase

49509105

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)	3.85	8.34	-13.06	1	5	0	66	408.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	8.36	-38.1	0	5	-1	69	407.462	6	↓ MOL2 SDF SMILES Flexibase

49509107

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)	3.85	8.37	-38.23	0	5	-1	69	407.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	8.36	-11.96	1	5	0	66	408.47	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111416
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 = 111416 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111416&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": "111416"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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