ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13409398

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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)	3.13	1.08	-232.26	0	8	-3	130	417.788	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	3.44	-141.98	1	8	-2	127	418.796	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	2.74	-137.72	1	8	-2	127	418.796	1	↓ MOL2 SDF SMILES Flexibase

13409402

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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)	3.27	1.19	-232.86	0	8	-3	130	462.239	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	3.53	-141.77	1	8	-2	127	463.247	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	2.84	-137.49	1	8	-2	127	463.247	1	↓ MOL2 SDF SMILES Flexibase

13409406

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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)	3.27	1.19	-236.23	0	8	-3	130	462.239	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	3.36	-146.29	1	8	-2	127	463.247	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	2.84	-143.7	1	8	-2	127	463.247	1	↓ MOL2 SDF SMILES Flexibase

13409516

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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)	1.51	4.04	-144.75	0	7	-2	107	333.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.5	-54.84	1	7	-1	104	334.311	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	3.88	-52.15	1	7	-1	104	334.311	2	↓ MOL2 SDF SMILES Flexibase

2090801

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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)	4.16	8.71	-33.65	2	7	0	85	433.295	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	8.48	-21.68	2	7	0	89	433.295	7	↓ MOL2 SDF SMILES Flexibase

4171639

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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)	4.18	9.22	-42.49	3	5	1	76	367.429	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	7.89	-47.55	1	5	-1	78	365.413	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	-2.87	-11.81	2	5	0	74	366.421	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137138
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 = 137138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137138&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": "137138"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results