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

37213903

Analogs

44687051
44687054
44687056
44687059

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)	2.50	7.06	-39.94	2	3	1	29	340.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	7.81	-32.08	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.91	-121.39	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37213904

Analogs

44687051
44687054
44687056
44687059

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)	2.50	7.22	-38.97	2	3	1	29	340.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	7.71	-33.02	2	3	1	26	340.285	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.95	-121.1	3	3	2	30	341.293	4	↓ MOL2 SDF SMILES Flexibase

37213909

Analogs

44687128
44687131
44687134
44687137

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)	1.75	6.94	-118.4	3	4	2	40	292.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.77	-35.92	2	4	1	35	291.415	5	↓ MOL2 SDF SMILES Flexibase

37213910

Analogs

44687128
44687131
44687134
44687137

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)	1.75	7.6	-119.42	3	4	2	40	292.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.38	-33.31	2	4	1	35	291.415	5	↓ MOL2 SDF SMILES Flexibase

37213915

Analogs

44687164
44687166
44687168
44687170

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)	2.97	6.41	-48.29	2	3	1	29	330.279	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.2	-3.4	1	3	0	24	329.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.55	-37.76	2	3	1	26	330.279	4	↓ MOL2 SDF SMILES Flexibase

37213916

Analogs

44687164
44687166
44687168
44687170

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)	2.97	7.67	-42.97	2	3	1	29	330.279	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	6.33	-2.73	1	3	0	24	329.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	8.17	-35.88	2	3	1	26	330.279	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 548174
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 = 548174 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=548174&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": "548174"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results