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

38732396

Analogs

38732399
38732506
38732508
38732510
38739557

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)	4.62	13.77	-46.68	2	6	1	67	455.667	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	13.44	-19.81	1	6	0	66	454.659	5	↓ MOL2 SDF SMILES Flexibase

38732399

Analogs

38739557
38739559
38739562
38739651
44942309

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)	4.62	12.86	-36.21	2	6	1	67	455.667	5	↓ MOL2 SDF SMILES Flexibase

38732506

Analogs

38732508
38732509
38732510
38739644
38739646

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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)	3.52	11.97	-46.49	2	6	1	67	413.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	11.64	-20.45	1	6	0	66	412.578	4	↓ MOL2 SDF SMILES Flexibase

38732508

Analogs

38732509
38732510
38739644
38739646
38739648

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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)	3.52	12.38	-46.1	2	6	1	67	413.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	12.05	-19.81	1	6	0	66	412.578	4	↓ MOL2 SDF SMILES Flexibase

38732509

Analogs

38732510
38732450
38732452
38732456
38732506

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)	3.52	12.38	-46.16	2	6	1	67	413.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	12.05	-19.67	1	6	0	66	412.578	4	↓ MOL2 SDF SMILES Flexibase

38732510

Analogs

38739644
38739646
38739648
38739651
38732450

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)	3.52	11.97	-46.51	2	6	1	67	413.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	11.64	-20.39	1	6	0	66	412.578	4	↓ MOL2 SDF SMILES Flexibase

38739557

Analogs

38732396
38732399

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)	3.29	11.97	-46.67	2	6	1	67	413.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	11.64	-20.53	1	6	0	66	412.578	4	↓ MOL2 SDF SMILES Flexibase

38739559

Analogs

38732396
38732399

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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)	3.29	11.06	-36.64	2	6	1	67	413.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.74	-14.9	1	6	0	66	412.578	4	↓ MOL2 SDF SMILES Flexibase

38739562

Analogs

38732396
38732399

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)	3.29	10.96	-37.37	2	6	1	67	413.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.63	-15.23	1	6	0	66	412.578	4	↓ MOL2 SDF SMILES Flexibase

38739644

Analogs

38732450
38732452
38732456
38732506
38732508

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)	3.52	11.06	-39.22	2	6	1	67	399.559	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.62	-15.74	1	6	0	66	398.551	4	↓ MOL2 SDF SMILES Flexibase

38739646

Analogs

38732506
38732508
38732510

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)	3.52	10.52	-36.8	2	6	1	67	399.559	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.25	-13.42	1	6	0	66	398.551	4	↓ MOL2 SDF SMILES Flexibase

38739648

Analogs

38732506
38732508
38732510

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)	3.52	11.26	-39.44	2	6	1	67	399.559	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.17	-15.1	1	6	0	66	398.551	4	↓ MOL2 SDF SMILES Flexibase

38739651

Analogs

38732396
38732399
38732506
38732508
38732510

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)	3.52	11.23	-40.87	2	6	1	67	399.559	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.93	-14.64	1	6	0	66	398.551	4	↓ MOL2 SDF SMILES Flexibase

38740232

Analogs

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Popular Name: ethyl ethyl

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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)	3.62	13.69	-49.14	2	8	1	93	471.622	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	13.36	-22.08	1	8	0	92	470.614	7	↓ MOL2 SDF SMILES Flexibase

38740234

Analogs

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Popular Name: ethyl ethyl

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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)	3.62	12.84	-41.3	2	8	1	93	471.622	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	12.52	-20.63	1	8	0	92	470.614	7	↓ MOL2 SDF SMILES Flexibase

38740236

Analogs

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Popular Name: ethyl ethyl

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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)	3.62	12.74	-39.09	2	8	1	93	471.622	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	12.41	-17.02	1	8	0	92	470.614	7	↓ MOL2 SDF SMILES Flexibase

38740238

Analogs

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Popular Name: ethyl ethyl

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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)	3.62	12.63	-37.88	2	8	1	93	471.622	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	12.32	-16.35	1	8	0	92	470.614	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 598410
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 = 598410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=598410&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": "598410"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results