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

8837700

Analogs

8837701
9123675
9123676
9240971
9240974

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)	5.60	13.15	-61	0	5	-1	73	457.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	12.52	-24.41	1	5	0	71	458.514	3	↓ MOL2 SDF SMILES Flexibase

8837701

Analogs

9123675
9123676
9240971
9240974
9270371

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)	5.60	13.16	-60.99	0	5	-1	73	457.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	13.03	-24.45	1	5	0	71	458.514	3	↓ MOL2 SDF SMILES Flexibase

8980488

Analogs

8980496
9301867
9334406
9339447
9353605

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)	5.55	11.8	-58.17	0	7	-1	92	499.568	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	11.13	-18.91	1	7	0	89	500.576	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	12.03	-12.75	0	7	0	86	500.576	7	↓ MOL2 SDF SMILES Flexibase

8980496

Analogs

9301867
9334406
9339447
9353605
33541599

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)	5.55	11.81	-58.15	0	7	-1	92	499.568	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	11.72	-19.12	1	7	0	89	500.576	6	↓ MOL2 SDF SMILES Flexibase

8980575

Analogs

8980582
9008056
9067197

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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)	5.64	11.71	-65.92	0	7	-1	92	517.558	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	12.22	-16.18	0	7	0	86	518.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	11.87	-17.63	1	7	0	89	518.566	6	↓ MOL2 SDF SMILES Flexibase

8980582

Analogs

9008056
9067197
8980575

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)	5.64	11.75	-66.03	0	7	-1	92	517.558	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	13.04	-16.76	1	7	0	89	518.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	13.39	-15.48	0	7	0	86	518.566	6	↓ MOL2 SDF SMILES Flexibase

8980771

Analogs

9233996
9234001
9333934
9333935
34920014

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)	5.38	12.37	-50.8	0	5	-1	73	461.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	12.26	-12.76	1	5	0	71	462.477	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	12.62	-11.88	0	5	0	67	462.477	4	↓ MOL2 SDF SMILES Flexibase

8980859

Analogs

9065474
9065476
8919987

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)	5.44	12.45	-67.62	0	6	-1	83	469.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	12.78	-25.71	1	6	0	80	470.55	4	↓ MOL2 SDF SMILES Flexibase

8981005

Analogs

39848777
39848778
8973699

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)	5.63	12.58	-53.09	0	6	-1	83	487.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	12.77	-12.01	0	6	0	77	488.54	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.08	12.78	-12.03	1	6	0	80	488.54	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5968
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 = 5968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5968&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": "5968"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results