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

35017320

Analogs

35017322
35017324
35017326

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)	3.12	12.79	-20.15	2	10	0	129	496.925	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	11.69	-43.61	1	10	-1	136	495.917	9	↓ MOL2 SDF SMILES Flexibase

35017322

Analogs

35017324
35017326
35017320

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)	3.12	12.93	-18.77	2	10	0	129	496.925	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	11.71	-42.08	1	10	-1	136	495.917	9	↓ MOL2 SDF SMILES Flexibase

35017324

Analogs

35017326
35017320
35017322

Draw Identity 99% 90% 80% 70%

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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)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	12.82	-19.2	2	10	0	129	496.925	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	11.71	-41.58	1	10	-1	136	495.917	9	↓ MOL2 SDF SMILES Flexibase

35017326

Analogs

35017320
35017322
35017324

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)	3.12	12.79	-20.31	2	10	0	129	496.925	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	11.73	-44.06	1	10	-1	136	495.917	9	↓ MOL2 SDF SMILES Flexibase

66322939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PRULIFLOXACIN PRULIFLOXACIN

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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)	-0.13	11.32	-77.34	0	9	-1	112	442.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	13.54	-122.24	1	9	0	113	443.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.88	11.51	-103.91	2	9	1	116	444.439	3	↓ MOL2 SDF SMILES Flexibase

66322943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PRULIFLOXACIN PRULIFLOXACIN

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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)	-0.13	11.32	-77.39	0	9	-1	112	442.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	13.54	-122.41	1	9	0	113	443.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.88	11.51	-103.89	2	9	1	116	444.439	3	↓ MOL2 SDF SMILES Flexibase

40546320

Analogs

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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)	1.05	7.18	-51.74	0	6	-1	96	266.254	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14947
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 = 14947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14947&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": "14947"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results