ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

41195242

Analogs

41195442
41195527
41192052

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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)	4.18	7.98	-34.67	2	2	1	29	265.446	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.23	-4.52	1	2	0	25	264.438	4	↓ MOL2 SDF SMILES Flexibase

41195442

Analogs

41195527
54557555
41191869
41192008
41195242

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)	4.64	10.01	-37.35	2	2	1	29	293.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	8.83	-3.45	1	2	0	25	292.492	5	↓ MOL2 SDF SMILES Flexibase

41195484

Analogs

41195488
41195490
71163034
71163035
71163036

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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)	4.42	8.56	-33.99	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	7.77	-4.58	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195486

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)	4.42	8.7	-34.41	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	7.93	-3.84	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195488

Analogs

41195490
41195280
41195282
41195484

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)	4.42	8.58	-34.65	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	7.86	-3.9	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195490

Analogs

71163034
71163035
71163036
71163037
41195280

Draw Identity 99% 90% 80% 70%

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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)	4.42	8.53	-33.94	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	7.59	-5.49	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195495

Analogs

41195497
41195499
41195501
71126703
71126705

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)	4.18	8.81	-32.09	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	8.8	-4.34	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195497

Analogs

41195501
41195495

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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)	4.18	8.59	-34.98	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.84	-4.43	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195499

Analogs

41195501
41195495

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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)	4.18	8.59	-35.01	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.83	-4.38	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195501

Analogs

71126703
71126705
71126707
71126708
41195495

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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)	4.18	8.78	-28.53	2	2	0	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	8.17	-4.59	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41195527

Analogs

54557555
41191869
41192008
41195242
41195442

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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)	3.95	8.37	-35.36	2	2	1	29	279.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	7.61	-4.34	1	2	0	25	278.465	4	↓ MOL2 SDF SMILES Flexibase

41197671

Analogs

41197673
41197675
41197677
41197800
41197802

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)	4.21	8.51	-31.54	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.46	-4.06	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197673

Analogs

41197675
41197677
41197800
41197802
71163066

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)	4.21	8.01	-32.02	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.22	-5.37	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197675

Analogs

41197677
41197800
41197802
71163066
71163067

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)	4.21	8.19	-31.41	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.19	-4.82	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197677

Analogs

41197800
41197802
71163066
71163067
71163068

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)	4.21	8.06	-31.71	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.35	-4.03	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197682

Analogs

41197684
41197686
41197688
71126762
71126764

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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)	3.98	8.43	-32.19	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	6.98	-5.51	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197684

Analogs

41197686
41197688
71126762
71126764
71126766

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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)	3.98	7.49	-31.08	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	7.42	-5.49	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197686

Analogs

41197688
71126762
71126764
71126766
71126768

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)	3.98	8.56	-29.51	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	6.69	-5.12	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197688

Analogs

71126762
71126764
71126766
71126768
41197682

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)	3.98	8.44	-31.99	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	6.99	-5.43	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197716

Analogs

41197766
41197945

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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)	3.74	8.12	-29.51	2	2	1	29	279.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.79	-5.36	1	2	0	25	278.465	3	↓ MOL2 SDF SMILES Flexibase

41197766

Analogs

41197945
41197716

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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)	3.97	7.73	-28.88	2	2	1	29	265.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	6.41	-5.52	1	2	0	25	264.438	3	↓ MOL2 SDF SMILES Flexibase

41197945

Analogs

41197716
41197766

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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)	4.43	8.73	-30.01	2	2	1	29	293.5	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.64	-4.47	1	2	0	25	292.492	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520953
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 = 520953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520953&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": "520953"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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