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

20614332

Analogs

20614893

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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)	2.11	7.13	-65.64	0	7	-1	82	396.254	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.46	-78.53	1	7	0	83	397.262	4	↓ MOL2 SDF SMILES Flexibase

20614522

Analogs

20614887
20614889
36615441
36615482
36615490

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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)	0.85	6.46	-64.95	0	7	-1	82	327.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	8.79	-86.06	1	7	0	83	328.372	4	↓ MOL2 SDF SMILES Flexibase

20614559

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)	1.62	7.27	-64.12	0	7	-1	82	379.799	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	9.55	-82.65	1	7	0	83	380.807	4	↓ MOL2 SDF SMILES Flexibase

20614847

Analogs

36615482

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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)	1.64	7.08	-66.3	0	7	-1	82	406.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	9.42	-90.93	1	7	0	83	407.268	4	↓ MOL2 SDF SMILES Flexibase

20614849

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)	0.91	5.78	-66.68	0	8	-1	91	357.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	8.11	-89.64	1	8	0	92	358.398	5	↓ MOL2 SDF SMILES Flexibase

20614855

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)	2.14	7.71	-63.69	0	7	-1	82	396.254	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	9.99	-81.8	1	7	0	83	397.262	4	↓ MOL2 SDF SMILES Flexibase

20614884

Analogs

36615511

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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)	0.89	5.96	-65.89	0	8	-1	91	357.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	8.24	-85.43	1	8	0	92	358.398	5	↓ MOL2 SDF SMILES Flexibase

20614885

Analogs

36615482

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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)	1.02	6.53	-65.48	0	7	-1	82	345.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	8.86	-91.74	1	7	0	83	346.362	4	↓ MOL2 SDF SMILES Flexibase

20614887

Analogs

20614889
36615482
36615490
20614522

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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)	1.30	7.13	-65.08	0	7	-1	82	341.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	9.46	-86.26	1	7	0	83	342.399	4	↓ MOL2 SDF SMILES Flexibase

20614889

Analogs

36615482
36615490
20614522
20614887

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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)	1.25	7.96	-64.9	0	7	-1	82	341.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	9.67	-83.8	1	7	0	83	342.399	4	↓ MOL2 SDF SMILES Flexibase

20614891

Analogs

36615482

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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)	0.97	6.55	-68.49	0	7	-1	82	345.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	8.83	-86.19	1	7	0	83	346.362	4	↓ MOL2 SDF SMILES Flexibase

20614893

Analogs

20614332

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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)	1.48	7.33	-64.55	0	7	-1	82	361.809	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	9.53	-78.29	1	7	0	83	362.817	4	↓ MOL2 SDF SMILES Flexibase

20614895

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)	1.51	6.98	-66.35	0	7	-1	82	361.809	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	9.31	-90.78	1	7	0	83	362.817	4	↓ MOL2 SDF SMILES Flexibase

20614897

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)	1.53	6.98	-64.88	0	7	-1	82	361.809	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	9.31	-90.69	1	7	0	83	362.817	4	↓ MOL2 SDF SMILES Flexibase

20614901

Analogs

36615508

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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)	2.14	7.62	-66.31	0	7	-1	82	396.254	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	9.9	-93.8	1	7	0	83	397.262	4	↓ MOL2 SDF SMILES Flexibase

20614908

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)	1.60	6.73	-66.02	0	7	-1	82	379.799	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	9.06	-80.31	1	7	0	83	380.807	4	↓ MOL2 SDF SMILES Flexibase

20614913

Analogs

36615482

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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)	1.73	7.63	-67.27	0	7	-1	82	395.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	9.91	-92.67	1	7	0	83	396.369	5	↓ MOL2 SDF SMILES Flexibase

49377846

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)	2.13	6.06	-12.41	0	7	0	60	372.469	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	8.3	-39.64	1	7	1	61	373.477	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73749
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 = 73749 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73749&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": "73749"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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