ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69760900

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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)	1.86	4.86	-5.18	0	3	0	21	259.806	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	6.94	-35.06	1	3	1	22	260.814	2	↓ MOL2 SDF SMILES Flexibase

69760901

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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)	1.86	4.81	-4.96	0	3	0	21	259.806	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	6.89	-34.8	1	3	1	22	260.814	2	↓ MOL2 SDF SMILES Flexibase

69761460

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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	3.44	-29.52	3	4	1	48	241.384	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	3.31	-7.07	2	4	0	47	240.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	5.54	-93.03	4	4	2	50	242.392	2	↓ MOL2 SDF SMILES Flexibase

69761461

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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	3.41	-29.88	3	4	1	48	241.384	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	3.28	-7.04	2	4	0	47	240.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	5.51	-93.35	4	4	2	50	242.392	2	↓ MOL2 SDF SMILES Flexibase

69761482

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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)	0.42	2.97	-6.94	3	5	0	59	255.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	3.1	-28.33	4	5	1	60	256.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	5.36	-34.65	4	5	1	64	256.399	2	↓ MOL2 SDF SMILES Flexibase

69761483

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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)	0.42	3.04	-6.97	3	5	0	59	255.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	3.17	-28.95	4	5	1	60	256.399	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	5.26	-34.9	4	5	1	64	256.399	2	↓ MOL2 SDF SMILES Flexibase

69909173

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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	3.94	-7.27	3	5	0	59	269.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.07	-28.94	4	5	1	60	270.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	6.25	-37.17	4	5	1	64	270.426	2	↓ MOL2 SDF SMILES Flexibase

69909174

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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	4.44	-6.89	3	5	0	59	269.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.53	-28.94	4	5	1	60	270.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	6.22	-36	4	5	1	64	270.426	2	↓ MOL2 SDF SMILES Flexibase

69909175

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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	4.44	-7.03	3	5	0	59	269.418	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.53	-29.33	4	5	1	60	270.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	6.62	-37.23	4	5	1	64	270.426	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 445305
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 = 445305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445305&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": "445305"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results