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

60219586

Analogs

60219590
60219593
60219596

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)	0.66	15.73	-83.88	2	6	2	67	530.757	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	15.25	-15.31	1	6	0	66	528.741	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	15.71	-32.71	2	6	1	67	529.749	5	↓ MOL2 SDF SMILES Flexibase

60219590

Analogs

60219593
60219596
60219586

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)	0.66	15.47	-87.4	2	6	2	67	530.757	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	15.02	-13.59	1	6	0	66	528.741	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	15.5	-32.75	2	6	1	67	529.749	5	↓ MOL2 SDF SMILES Flexibase

60219593

Analogs

60219596
60219586
60219590

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)	0.66	15.83	-89.47	2	6	2	67	530.757	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	15.38	-16.09	1	6	0	66	528.741	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	15.84	-34.69	2	6	1	67	529.749	5	↓ MOL2 SDF SMILES Flexibase

60219596

Analogs

60219586
60219590
60219593

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)	0.66	15.89	-90.72	2	6	2	67	530.757	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.09	15.14	-10.25	1	6	0	66	528.741	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	15.61	-34.5	2	6	1	67	529.749	5	↓ MOL2 SDF SMILES Flexibase

49538488

Analogs

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Popular Name: DNC008861 DNC008861

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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)	DL
Ref Reference (pH 7)	0.53	0.78	-5.76	3	4	0	69	268.114	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.06	-46.42	4	4	1	73	269.122	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	0.75	-7.06	3	4	0	69	268.114	↓ MOL2 SDF SMILES Flexibase

49538489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008861 DNC008861

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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)	DL
Ref Reference (pH 7)	0.53	0.65	-6.44	3	4	0	69	268.114	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	1.89	-45.83	4	4	1	73	269.122	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	0.63	-7.52	3	4	0	69	268.114	↓ MOL2 SDF SMILES Flexibase

39271004

Analogs

4530686

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)	1.21	3.28	-14.77	1	5	0	68	235.239	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 198311
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 = 198311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=198311&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": "198311"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results