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

39266321

Analogs

57450508
57450509

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)	4.24	11.51	-49.78	3	6	1	72	444.555	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	9.32	-41.05	2	6	0	78	443.547	8	↓ MOL2 SDF SMILES Flexibase

39266323

Analogs

13003177
14077188
14077186

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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)	4.44	12.43	-44.67	3	5	1	63	450.509	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	10.32	-33.26	2	5	0	69	449.501	7	↓ MOL2 SDF SMILES Flexibase

39266332

Analogs

9979829
21527158
21527156

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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)	4.44	11.89	-39.75	3	5	1	63	450.509	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	9.88	-25.25	2	5	0	69	449.501	7	↓ MOL2 SDF SMILES Flexibase

39266338

Analogs

9983628
24829120
24829123

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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)	5.08	13.25	-48.17	3	5	1	63	482.526	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	11.13	-36.72	2	5	0	69	481.518	8	↓ MOL2 SDF SMILES Flexibase

39266340

Analogs

7598224

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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)	5.16	12.03	-47.46	3	6	1	72	498.525	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.34	9.91	-36.47	2	6	0	78	497.517	9	↓ MOL2 SDF SMILES Flexibase

39266344

Analogs

26456818
26456815
9993332

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)	4.96	12.88	-44.22	3	5	1	63	466.964	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	10.77	-32.89	2	5	0	69	465.956	7	↓ MOL2 SDF SMILES Flexibase

39266353

Analogs

51783497
51783500
57170195
57170196

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)	3.92	12.64	-50.26	3	6	1	86	439.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	10.52	-39.23	2	6	0	93	438.531	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 603893
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 = 603893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=603893&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": "603893"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results