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

12538449

Analogs

12538451
12538453
12538455
40191879
40191880

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)	2.84	9.64	-17.66	2	6	0	76	392.503	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	10.2	-38.15	3	6	1	77	393.511	8	↓ MOL2 SDF SMILES Flexibase

12538451

Analogs

12538453
12538455
40191879
40191880
40191881

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)	2.84	9.64	-17.64	2	6	0	76	392.503	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	10.2	-38.18	3	6	1	77	393.511	8	↓ MOL2 SDF SMILES Flexibase

12538453

Analogs

12538455
40191879
40191880
40191881
40191882

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)	2.84	9.65	-16.83	2	6	0	76	392.503	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	10	-36.51	3	6	1	77	393.511	8	↓ MOL2 SDF SMILES Flexibase

12538455

Analogs

40191879
40191880
40191881
40191882
40191883

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)	2.84	9.65	-16.85	2	6	0	76	392.503	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	10	-36.5	3	6	1	77	393.511	8	↓ MOL2 SDF SMILES Flexibase

5198902

Analogs

31814342
31814346
31814351
31814355

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)	3.25	10.92	-17.66	1	4	0	47	307.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	11.39	-39.69	2	4	1	48	308.405	6	↓ MOL2 SDF SMILES Flexibase

5198904

Analogs

31814342
31814346
31814351
31814355

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)	3.25	10.91	-17.75	1	4	0	47	307.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	11.39	-40.02	2	4	1	48	308.405	6	↓ MOL2 SDF SMILES Flexibase

5198962

Analogs

5199024
25218890

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)	2.92	9.9	-17.54	1	4	0	47	293.37	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	10.39	-39.16	2	4	1	48	294.378	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105333
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 = 105333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105333&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": "105333"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results