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

42450642

Analogs

36305456
36305453
36305225
36305202
36305204

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)	0.38	1.09	-46.99	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	0.39	-2.61	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	1.9	-119.15	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

42450644

Analogs

36305456
36305453
36305225
36305202
36305204

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)	0.38	-0.44	-43.41	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	-0.21	-2.34	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	2.14	-110.97	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

42450646

Analogs

36305456
36305453
36305225
36305202
36305204

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)	0.38	0.82	-46.13	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	0.13	-2.79	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	1.94	-121.05	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

42450648

Analogs

36305456
36305453
36305225
36305202
36305204

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)	0.38	-0.1	-43.14	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	0.05	-2.07	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	2.1	-111.31	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

42461936

Analogs

36305451
36305449
36326062
36326060
36305168

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)	-0.04	-0.81	-45.26	3	4	1	49	215.317	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	-0.88	-2.84	2	4	0	48	214.309	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	1.25	-114.6	4	4	2	51	216.325	1	↓ MOL2 SDF SMILES Flexibase

42461938

Analogs

36305451
36305449
36326062
36326060
36305168

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)	-0.04	-0.86	-43.68	3	4	1	49	215.317	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	-1.12	-3.14	2	4	0	48	214.309	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	1.02	-114.89	4	4	2	51	216.325	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 619202
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 = 619202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=619202&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": "619202"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results