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

41650697

Analogs

13727982
9423004
12442669

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)	3.67	10.1	-14.41	0	6	0	61	437.499	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	10.84	-47.03	1	6	1	62	438.507	3	↓ MOL2 SDF SMILES Flexibase

41650903

Analogs

9423405
8992305
28182775

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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)	4.05	11.02	-14.03	0	6	0	61	451.526	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	11.76	-46.86	1	6	1	62	452.534	4	↓ MOL2 SDF SMILES Flexibase

41651099

Analogs

9422086
8993236
28182429

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)	3.70	9.39	-16.44	0	7	0	70	467.525	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	10.13	-49.77	1	7	1	71	468.533	4	↓ MOL2 SDF SMILES Flexibase

41651280

Analogs

9422207
9423320

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)	4.08	10.3	-16.04	0	7	0	70	481.552	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	11.04	-49.46	1	7	1	71	482.56	5	↓ MOL2 SDF SMILES Flexibase

41661931

Analogs

13727982
9423948
9423575

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	9.45	-14.55	0	6	0	61	423.472	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.19	-47.32	1	6	1	62	424.48	3	↓ MOL2 SDF SMILES Flexibase

41662168

Analogs

8992305
9423405
9423914

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)	3.67	10.37	-14.19	0	6	0	61	437.499	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	11.11	-47.11	1	6	1	62	438.507	4	↓ MOL2 SDF SMILES Flexibase

41662436

Analogs

8993236
28182429
9422086

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)	3.33	8.74	-16.64	0	7	0	70	453.498	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	9.48	-50.04	1	7	1	71	454.506	4	↓ MOL2 SDF SMILES Flexibase

41662687

Analogs

9423320
9422207

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)	3.70	9.66	-16.16	0	7	0	70	467.525	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	10.4	-49.76	1	7	1	71	468.533	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561884
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 = 561884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561884&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": "561884"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results