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

1379760

Analogs

16572512
16572513
16572524
16572525
16572528

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)	1.90	5.72	-27.38	2	8	0	96	375.454	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.01	-62.65	1	8	-1	103	374.446	5	↓ MOL2 SDF SMILES Flexibase

1379761

Analogs

16572512
16572513
16572528
16572529
16572644

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)	1.90	-2.23	-26.68	2	8	0	96	375.454	5	↓ MOL2 SDF SMILES Flexibase

1379766

Analogs

16572512
16572513
16572528
16572529
16572644

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)	2.38	6.32	-27.08	2	8	0	96	389.481	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	4.63	-63.02	1	8	-1	103	388.473	5	↓ MOL2 SDF SMILES Flexibase

1379767

Analogs

16572512
16572513
16572528
16572529
16572644

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)	2.38	7.41	-27.49	2	8	0	96	389.481	5	↓ MOL2 SDF SMILES Flexibase

15935396

Analogs

15935397
16572286
16572287
16572292
16572293

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)	2.34	7.02	-27.34	2	7	0	87	359.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.1	-60.37	1	7	-1	94	358.447	4	↓ MOL2 SDF SMILES Flexibase

15935397

Analogs

16572286
16572287
16572292
16572293
16572296

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)	2.34	6.99	-26.65	2	7	0	87	359.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.29	-61.56	1	7	-1	94	358.447	4	↓ MOL2 SDF SMILES Flexibase

15935441

Analogs

15935442
16572286
16572287
16572302
16572303

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)	1.31	5.59	-27.74	2	7	0	87	331.401	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.67	-60.2	1	7	-1	94	330.393	3	↓ MOL2 SDF SMILES Flexibase

15935442

Analogs

16572286
16572287
16572302
16572303
16572304

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)	1.31	5.56	-27.17	2	7	0	87	331.401	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	3.86	-61.39	1	7	-1	94	330.393	3	↓ MOL2 SDF SMILES Flexibase

15935460

Analogs

15935461
16572500
16572501
16607001
16607004

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)	2.54	7.02	-26.16	2	7	0	87	377.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.11	-58.55	1	7	-1	94	376.437	4	↓ MOL2 SDF SMILES Flexibase

15935461

Analogs

16572500
16572501
16607001
16607004
16607087

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)	2.54	6.99	-25.74	2	7	0	87	377.445	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.3	-59.43	1	7	-1	94	376.437	4	↓ MOL2 SDF SMILES Flexibase

15935697

Analogs

15935698
16572286
16572287
16572302
16572303

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)	2.82	7.62	-26.41	2	7	0	87	373.482	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.82	-61.24	1	7	-1	94	372.474	4	↓ MOL2 SDF SMILES Flexibase

15935698

Analogs

16572306
16572307
16572310
16572311
16572392

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	7.62	-26.04	2	7	0	87	373.482	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	5.93	-61.51	1	7	-1	94	372.474	4	↓ MOL2 SDF SMILES Flexibase

15935825

Analogs

16572394
16572395
16572402
16572403
33741067

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)	2.37	6.95	-26.85	2	7	0	87	359.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.03	-60.49	1	7	-1	94	358.447	4	↓ MOL2 SDF SMILES Flexibase

15935826

Analogs

33729212
33729213
1343329
1343331

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)	2.37	6.93	-26.3	2	7	0	87	359.455	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	5.22	-61.72	1	7	-1	94	358.447	4	↓ MOL2 SDF SMILES Flexibase

15935978

Analogs

15935979
16572286
16572287
16572290
16572291

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)	2.57	6.87	-26.04	2	7	0	87	379.873	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.94	-57.94	1	7	-1	94	378.865	4	↓ MOL2 SDF SMILES Flexibase

15935979

Analogs

16572286
16572287
16572290
16572291
16572292

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	2.57	6.84	-25.58	2	7	0	87	379.873	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.14	-58.87	1	7	-1	94	378.865	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225576
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 = 225576 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225576&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": "225576"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results