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

37079876

Analogs

43969808
43969810
43972223
43972226
19396823

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)	0.76	7.39	-32.99	3	3	1	44	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	4.91	-45.39	3	3	1	44	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	7.06	-122.53	4	3	2	45	246.354	5	↓ MOL2 SDF SMILES Flexibase

37079877

Analogs

43969808
43969810
43972223
43972226

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)	0.76	7.02	-35.93	3	3	1	44	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	5.74	-40.31	3	3	1	44	245.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	7.35	-122.31	4	3	2	45	246.354	5	↓ MOL2 SDF SMILES Flexibase

37080979

Analogs

43969808
43969810
43972223
43972226
19396823

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)	0.39	6.39	-37.1	3	3	1	44	231.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	4.77	-39.97	3	3	1	44	231.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	6.72	-122.89	4	3	2	45	232.327	4	↓ MOL2 SDF SMILES Flexibase

37080980

Analogs

43969808
43969810
43972223
43972226
19396823

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)	0.39	6.32	-33.16	3	3	1	44	231.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	4.61	-40.44	3	3	1	44	231.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.39	6.72	-122.75	4	3	2	45	232.327	4	↓ MOL2 SDF SMILES Flexibase

37097180

Analogs

43969808
43969810
43972223
43972226

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)	1.26	8.14	-33.53	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	5.65	-45.53	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.42	-116.6	4	3	2	45	260.381	6	↓ MOL2 SDF SMILES Flexibase

37097181

Analogs

43969808
43969810
43972223
43972226
19396823

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)	1.26	7.73	-36.47	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	6.48	-40.76	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	8.06	-124.46	4	3	2	45	260.381	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137974
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 = 137974 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137974&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": "137974"        

    });
</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