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

37084177

Analogs

35765617
35765619

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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)	1.26	3.51	-44.87	3	2	1	31	215.386	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	4.88	-115.68	4	2	2	32	216.394	3	↓ MOL2 SDF SMILES Flexibase

37084178

Analogs

35765617
35765619

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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)	1.26	3.39	-46.05	3	2	1	31	215.386	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	5.03	-122.41	4	2	2	32	216.394	3	↓ MOL2 SDF SMILES Flexibase

37174611

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)	1.26	3.04	-49.65	3	2	1	31	215.386	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	5.08	-124.98	4	2	2	32	216.394	3	↓ MOL2 SDF SMILES Flexibase

37174612

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)	1.26	3.44	-42.31	3	2	1	31	215.386	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	5.05	-118.83	4	2	2	32	216.394	3	↓ MOL2 SDF SMILES Flexibase

37174813

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)	2.04	6.8	-37.99	1	2	1	28	211.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.66	-5.42	0	2	0	27	210.346	2	↓ MOL2 SDF SMILES Flexibase

37174814

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)	2.04	7.25	-39.25	1	2	1	28	211.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.72	-7.08	0	2	0	27	210.346	2	↓ MOL2 SDF SMILES Flexibase

38122649

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)	1.58	2.26	-38.58	3	2	1	37	202.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.53	-4.47	2	2	0	32	201.335	3	↓ MOL2 SDF SMILES Flexibase

38122650

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)	1.58	2.63	-40.44	3	2	1	37	202.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.76	-3.68	2	2	0	32	201.335	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139767
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 = 139767 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139767&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": "139767"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results