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

11999258

Analogs

13814107
9242979
9242980

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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)	1.35	-5.94	-68.24	0	8	-1	116	439.535	8	↓ MOL2 SDF SMILES Flexibase

11999308

Analogs

13556518
13557425
13557427
13557429
13557431

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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)	2.04	5.68	-19.93	0	5	0	67	370.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.5	-54.58	1	5	1	68	371.479	4	↓ MOL2 SDF SMILES Flexibase

11999683

Analogs

16741061
16741062
16741063
6658825
6658826

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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)	1.88	-5.62	-18.44	0	5	0	67	352.481	4	↓ MOL2 SDF SMILES Flexibase

11999685

Analogs

16741064
16741065
16741066

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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)	2.44	-5.39	-18.16	0	5	0	67	366.508	5	↓ MOL2 SDF SMILES Flexibase

36638558

Analogs

36638560
5201288

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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)	2.68	5.01	-21.48	0	6	0	76	410.561	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	6.47	-45.87	1	6	1	78	411.569	6	↓ MOL2 SDF SMILES Flexibase

36638560

Analogs

5201288

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)	2.68	5.24	-19.94	0	6	0	76	410.561	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	6.13	-46.24	1	6	1	78	411.569	6	↓ MOL2 SDF SMILES Flexibase

36638742

Analogs

36638743
5246459
5246461

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)	2.79	5.78	-20.47	0	5	0	67	398.525	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	7.25	-47.1	1	5	1	68	399.533	5	↓ MOL2 SDF SMILES Flexibase

36638743

Analogs

36638742
5246459
5246461

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)	2.79	6.01	-19.7	0	5	0	67	398.525	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	6.92	-47.51	1	5	1	68	399.533	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 69618
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 = 69618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=69618&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": "69618"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results