ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

4171484

Analogs

4171531
4171548
4171556
1076783
1075935

Draw Identity 99% 90% 80% 70%

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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)	4.56	11.54	-14.36	1	4	0	62	380.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	1.1	-34.27	3	4	1	67	381.54	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	0.53	-36.86	2	4	1	63	381.54	6	↓ MOL2 SDF SMILES Flexibase

4171488

Analogs

4624988
19848930
19857535
38148207
39211854

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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)	4.13	9.89	-20.67	1	4	0	62	366.505	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	0.78	-34.22	3	4	1	67	367.513	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	0.21	-36.88	2	4	1	63	367.513	6	↓ MOL2 SDF SMILES Flexibase

4171530

Analogs

4127268
1076795

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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)	3.51	9.2	-15.46	1	5	0	72	368.477	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	0.01	-34.9	3	5	1	76	369.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	-0.56	-39.66	2	5	1	73	369.485	7	↓ MOL2 SDF SMILES Flexibase

4171531

Analogs

4171548
39212128
2504025
107098

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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)	3.90	10.6	-14.7	1	4	0	62	352.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	0.32	-34.54	3	4	1	67	353.486	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	-0.25	-38.36	2	4	1	63	353.486	6	↓ MOL2 SDF SMILES Flexibase

4171532

Analogs

4171552
1076789
3624887
1076670

Draw Identity 99% 90% 80% 70%

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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)	4.43	8.72	-21.95	1	5	0	72	422.447	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	1.52	-36.32	3	5	1	76	423.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	0.95	-40.34	2	5	1	73	423.455	8	↓ MOL2 SDF SMILES Flexibase

4171548

Analogs

4171556
4171484
4171531

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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)	4.00	10.77	-14.5	1	4	0	62	366.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	0.95	-33.85	3	4	1	67	367.513	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	0.38	-36.74	2	4	1	63	367.513	5	↓ MOL2 SDF SMILES Flexibase

4171552

Analogs

4171532
1076789
3624887

Draw Identity 99% 90% 80% 70%

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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)	3.87	7.96	-21.9	1	5	0	72	408.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	1.37	-35.89	3	5	1	76	409.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	0.8	-40.18	2	5	1	73	409.428	7	↓ MOL2 SDF SMILES Flexibase

4171556

Analogs

4171484
4171548
1076783

Draw Identity 99% 90% 80% 70%

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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)	5.06	12.32	-14.31	1	4	0	62	394.559	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	1.26	-34.86	3	4	1	67	395.567	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	0.62	-37.34	2	4	1	63	395.567	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 247323
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 = 247323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=247323&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": "247323"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results