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ZINC 12

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ZINC Item

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55642075

Analogs

39971361

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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)	3.84	6.6	-47.38	1	5	-1	77	375.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	6.19	-16.33	2	5	0	75	376.453	5	↓ MOL2 SDF SMILES Flexibase

55642186

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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)	3.55	5.88	-44.56	1	5	-1	77	379.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	5.85	-12.66	2	5	0	75	380.416	5	↓ MOL2 SDF SMILES Flexibase

55642253

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)	3.93	6.31	-50.23	1	5	-1	77	377.873	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	6.28	-14.5	2	5	0	75	378.881	5	↓ MOL2 SDF SMILES Flexibase

55642280

Analogs

39973413

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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)	3.05	6.15	-43.67	1	6	-1	101	368.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	6.01	-16.92	2	6	0	99	369.446	5	↓ MOL2 SDF SMILES Flexibase

55642316

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)	3.55	5.88	-41.86	1	5	-1	77	379.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	5.85	-12.55	2	5	0	75	380.416	5	↓ MOL2 SDF SMILES Flexibase

55642318

Analogs

39971361

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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)	3.44	5.82	-47.09	1	5	-1	77	361.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	5.69	-16.15	2	5	0	75	362.426	5	↓ MOL2 SDF SMILES Flexibase

55642375

Analogs

39968676

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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)	3.95	6.28	-46.81	1	5	-1	77	377.873	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	6.14	-14.17	2	5	0	75	378.881	5	↓ MOL2 SDF SMILES Flexibase

55642377

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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)	3.97	6.28	-39.89	1	5	-1	77	377.873	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	6.25	-12.26	2	5	0	75	378.881	5	↓ MOL2 SDF SMILES Flexibase

55642381

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)	3.17	6.16	-58.37	1	6	-1	94	385.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	6.1	-20.37	2	6	0	92	386.473	6	↓ MOL2 SDF SMILES Flexibase

55642382

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)	4.12	6.77	-14.96	2	5	0	75	372.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	7.19	-49.83	1	5	-1	77	371.482	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 206011
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 = 206011 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=206011&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": "206011"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results