ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37079948

Analogs

23066315

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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)	0.18	7.13	-117.42	4	2	2	32	218.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	4.91	-2.47	2	2	0	29	216.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	6.81	-30.72	3	2	1	30	217.336	3	↓ MOL2 SDF SMILES Flexibase

37079949

Analogs

23066315

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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)	0.18	6.35	-112.79	4	2	2	32	218.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	3.96	-2.77	2	2	0	29	216.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	6.05	-30.24	3	2	1	30	217.336	3	↓ MOL2 SDF SMILES Flexibase

37081061

Analogs

23066315

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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)	-0.20	6.56	-118.96	4	2	2	32	204.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	4.25	-2.58	2	2	0	29	202.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	4.58	-37.82	3	2	1	31	203.309	2	↓ MOL2 SDF SMILES Flexibase

37081062

Analogs

23066315

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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)	-0.20	5.62	-113.6	4	2	2	32	204.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	2.98	-2.35	2	2	0	29	202.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	3.28	-43.66	3	2	1	31	203.309	2	↓ MOL2 SDF SMILES Flexibase

37097252

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)	0.68	7.88	-118.99	4	2	2	32	232.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	5.65	-2.3	2	2	0	29	230.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	5.92	-37.65	3	2	1	31	231.363	4	↓ MOL2 SDF SMILES Flexibase

37097253

Analogs

23066315

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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)	0.68	6.95	-113.02	4	2	2	32	232.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.78	-2.76	2	2	0	29	230.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	5.08	-45.13	3	2	1	31	231.363	4	↓ MOL2 SDF SMILES Flexibase

69664039

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)	2.48	8.53	-32.87	1	2	1	14	232.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.43	-3.54	0	2	0	12	231.339	5	↓ MOL2 SDF SMILES Flexibase

69668159

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)	3.62	8.02	-7.22	1	3	0	32	298.308	4	↓ MOL2 SDF SMILES Flexibase

38124388

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)	1.69	4.11	-35.33	3	2	1	37	204.293	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.93	-4.04	2	2	0	32	203.285	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137989
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 = 137989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137989&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": "137989"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results