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

41650707

Analogs

28182855
20649180
20647490

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)	3.32	7.47	-12.14	0	7	0	60	459.546	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	9.73	-54.19	1	7	1	61	460.554	4	↓ MOL2 SDF SMILES Flexibase

41650913

Analogs

20649180
28182855
22935496

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)	3.69	8.39	-11.79	0	7	0	60	473.573	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	10.66	-54.05	1	7	1	61	474.581	5	↓ MOL2 SDF SMILES Flexibase

41651111

Analogs

20649929
28182826
28182447

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)	3.35	6.76	-14.21	0	8	0	69	489.572	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	9.02	-57.1	1	8	1	71	490.58	5	↓ MOL2 SDF SMILES Flexibase

41651291

Analogs

28182826
20649929
22935512

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)	3.73	7.68	-13.84	0	8	0	69	503.599	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	9.94	-56.87	1	8	1	71	504.607	6	↓ MOL2 SDF SMILES Flexibase

41661943

Analogs

28182518
20647490
20648888

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)	2.94	6.82	-12.25	0	7	0	60	445.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.09	-54.47	1	7	1	61	446.527	4	↓ MOL2 SDF SMILES Flexibase

41662181

Analogs

20649180
28182855
22935496

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.32	7.74	-11.89	0	7	0	60	459.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	10.01	-54.32	1	7	1	61	460.554	5	↓ MOL2 SDF SMILES Flexibase

41662450

Analogs

20649412
28182447

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)	2.97	6.11	-14.36	0	8	0	69	475.545	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	8.38	-57.4	1	8	1	71	476.553	5	↓ MOL2 SDF SMILES Flexibase

41662698

Analogs

28182826
20649929
22935512

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)	3.35	7.03	-13.94	0	8	0	69	489.572	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	9.29	-57.13	1	8	1	71	490.58	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561888
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 = 561888 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561888&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": "561888"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results