ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

55088651

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)	1.54	4.01	-42.66	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

55088654

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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)	1.54	4.13	-41.82	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

55088657

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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)	1.54	4.18	-41.07	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

55088659

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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)	1.54	4.04	-41.99	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

55088662

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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	4.11	-47.1	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

55088663

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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	4.38	-47.89	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

55088666

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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	4.28	-48.65	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

55088669

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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	4.14	-47.29	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

41194534

Analogs

41194537
41194539
41194542
43427528
43427529

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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)	3.19	6.86	-6.5	0	3	0	30	251.37	1	↓ MOL2 SDF SMILES Flexibase

41194537

Analogs

41194539
41194542
43427528
43427529
43427530

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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)	3.19	7.11	-7.35	0	3	0	30	251.37	1	↓ MOL2 SDF SMILES Flexibase

41194539

Analogs

41194542
43427528
43427529
43427530
43427531

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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)	3.19	7.14	-7.34	0	3	0	30	251.37	1	↓ MOL2 SDF SMILES Flexibase

41194542

Analogs

43427528
43427529
43427530
43427531
44808306

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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)	3.19	6.84	-6.41	0	3	0	30	251.37	1	↓ MOL2 SDF SMILES Flexibase

37815375

Analogs

41194534
41194537
41194539
36135090
36135089

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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)	2.28	3.86	-48.14	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	3.95	-5.19	2	4	0	56	266.385	1	↓ MOL2 SDF SMILES Flexibase

37815376

Analogs

41194534
41194537
41194539
36135090
36135089

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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)	2.28	4.03	-48.97	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	4.19	-5.9	2	4	0	56	266.385	1	↓ MOL2 SDF SMILES Flexibase

37815377

Analogs

41194534
41194537
41194539
36135090
36135089

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)	2.28	4.2	-48.86	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	3.84	-5.69	2	4	0	56	266.385	1	↓ MOL2 SDF SMILES Flexibase

37815378

Analogs

41194534
41194537
41194539
36135090
36135089

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)	2.28	3.8	-48.18	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	4.07	-6.08	2	4	0	56	266.385	1	↓ MOL2 SDF SMILES Flexibase

37815491

Analogs

41117339
41194534
41194537
41194539
41194542

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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)	1.07	4.11	-51.22	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

37815492

Analogs

41117339
41194534
41194537
41194539
41194542

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)	1.07	4.38	-52.18	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

37815493

Analogs

41117339
41194534
41194537
41194539
41194542

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)	1.07	3.97	-43.23	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

37815494

Analogs

41117339
41194534
41194537
41194539
41194542

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)	1.07	3.84	-42.8	3	4	1	57	267.393	1	↓ MOL2 SDF SMILES Flexibase

37832991

Analogs

36132581
36132579
36132577
36132576
36132548

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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)	2.30	7.45	-58.04	0	5	-1	70	294.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.51	-10.54	1	5	0	67	295.379	2	↓ MOL2 SDF SMILES Flexibase

37832992

Analogs

36132581
36132579
36132577
36132576
36132548

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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)	2.30	7.89	-57.64	0	5	-1	70	294.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.28	-10.19	1	5	0	67	295.379	2	↓ MOL2 SDF SMILES Flexibase

37832993

Analogs

36132581
36132579
36132577
36132576
36132548

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)	2.30	7.32	-57.45	0	5	-1	70	294.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.36	-10.15	1	5	0	67	295.379	2	↓ MOL2 SDF SMILES Flexibase

37832994

Analogs

36132581
36132579
36132577
36132576
36132548

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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)	2.30	7.36	-57.68	0	5	-1	70	294.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.54	-10.55	1	5	0	67	295.379	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 396295
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 = 396295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=396295&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": "396295"        

    });
</script>

ZINC 12

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