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

60219315

Analogs

60219319
60219321
60219323

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)	3.08	6.88	-44.36	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	3.64	-9.35	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

60219319

Analogs

60219321
60219323
60219315

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)	3.08	6	-42.94	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.23	-9.15	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

60219321

Analogs

60219323
60219315
60219319

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)	3.08	6.33	-44.57	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.25	-9.33	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

60219323

Analogs

60219315
60219319
60219321

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)	3.08	6.93	-42.24	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.23	-9.1	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

60219335

Analogs

60219338
60219341
60219344

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	6.29	-41.28	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4	-9.95	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

60219338

Analogs

60219341
60219344
60219335

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	6	-42.36	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	3.63	-10.53	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

60219341

Analogs

60219344
60219335
60219338

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	6.01	-42.11	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	3.63	-10.59	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

60219344

Analogs

60219335
60219338

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	6.31	-41.46	2	6	1	73	356.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4	-9.97	1	6	0	72	355.438	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 198253
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 = 198253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=198253&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": "198253"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results