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

37826971

Analogs

19687856
11754377

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)	0.10	2.93	-37.45	2	4	1	40	224.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	5.12	-91.58	3	4	2	41	225.336	2	↓ MOL2 SDF SMILES Flexibase

37826972

Analogs

19687856
11754377

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)	0.10	2.9	-37.16	2	4	1	40	224.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	5.09	-90.52	3	4	2	41	225.336	2	↓ MOL2 SDF SMILES Flexibase

37827016

Analogs

35609614
35609613
20434445
20434446

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)	-0.82	-0.69	-42.43	3	5	1	60	240.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	1.66	-94.62	4	5	2	62	241.335	2	↓ MOL2 SDF SMILES Flexibase

37827017

Analogs

35609614
35609613
20434445
20434446

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)	-0.82	-0.64	-39.47	3	5	1	60	240.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	1.72	-92.59	4	5	2	62	241.335	2	↓ MOL2 SDF SMILES Flexibase

37827018

Analogs

35609614
35609613
20434445
20434446

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)	-0.82	-0.39	-37.98	3	5	1	60	240.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	1.77	-91.18	4	5	2	62	241.335	2	↓ MOL2 SDF SMILES Flexibase

37827019

Analogs

35609614
35609613
20434445
20434446

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)	-0.82	-0.6	-41.82	3	5	1	60	240.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	1.76	-95.91	4	5	2	62	241.335	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 580233
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 = 580233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580233&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": "580233"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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