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

4171490

Analogs

4171665
4171666
4619118
4619119
37866450

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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	13.16	-21.14	1	4	0	62	428.576	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.13	0.73	-38.19	3	4	1	67	429.584	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	0.16	-40.22	2	4	1	63	429.584	8	↓ MOL2 SDF SMILES Flexibase

4171533

Analogs

4171534
19848909
19848910
34870662
34870663

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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)	5.47	13.22	-8.32	1	4	0	62	428.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.05	0.97	-38.24	3	4	1	67	429.584	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	0.35	-39.73	2	4	1	63	429.584	7	↓ MOL2 SDF SMILES Flexibase

4171534

Analogs

19848909
19848910
34870662
34870663
37865571

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)	5.47	13.21	-8.96	1	4	0	62	428.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.05	0.93	-37.81	3	4	1	67	429.584	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	0.38	-41.2	2	4	1	63	429.584	7	↓ MOL2 SDF SMILES Flexibase

4171660

Analogs

4171661
19848946
19848947
1076623
1076626

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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)	4.01	-1.57	-15.17	1	5	0	71	416.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	11.94	-53.64	1	5	-1	78	415.513	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	0.15	-41.67	2	5	1	73	417.529	6	↓ MOL2 SDF SMILES Flexibase

4171661

Analogs

19848946
19848947
4171660
1076623
1076626

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)	4.01	-1.55	-14.28	1	5	0	71	416.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	0.2	-40.18	2	5	1	73	417.529	6	↓ MOL2 SDF SMILES Flexibase

4171665

Analogs

4171666
4619118
4619119
37866450
37869083

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)	5.04	13.37	-14.83	1	4	0	62	414.549	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	0.61	-37.92	3	4	1	67	415.557	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	0.04	-40.1	2	4	1	63	415.557	7	↓ MOL2 SDF SMILES Flexibase

4171666

Analogs

4619118
4619119
37866450
37869083
4171490

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)	5.04	13.32	-18.46	1	4	0	62	414.549	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	0.65	-37.69	3	4	1	67	415.557	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	0.01	-41.7	2	4	1	63	415.557	7	↓ MOL2 SDF SMILES Flexibase

4171675

Analogs

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)	4.41	12.4	-18.43	1	4	0	62	400.522	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	13.33	-50.47	1	4	-1	68	399.514	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 247327
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 = 247327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=247327&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": "247327"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results