ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62950762

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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)	0.91	8.85	-86.57	4	4	2	52	270.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	8.38	-52.5	3	4	1	50	269.372	5	↓ MOL2 SDF SMILES Flexibase

49330474

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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)	1.05	7.88	-36.17	3	4	1	50	241.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	7.41	-10.13	2	4	0	49	240.31	3	↓ MOL2 SDF SMILES Flexibase

49330476

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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)	1.05	7.89	-34.98	3	4	1	50	241.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	7.41	-9.63	2	4	0	49	240.31	3	↓ MOL2 SDF SMILES Flexibase

49330946

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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)	1.35	11.38	-71.07	1	5	0	64	283.331	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	10.9	-53.88	0	5	-1	63	282.323	5	↓ MOL2 SDF SMILES Flexibase

49330948

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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)	1.50	10.56	-78.18	1	5	0	64	269.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	10.08	-58.78	0	5	-1	63	268.296	4	↓ MOL2 SDF SMILES Flexibase

49330950

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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)	1.81	10.16	-46.35	1	5	0	64	269.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	9.69	-46.29	0	5	-1	63	268.296	4	↓ MOL2 SDF SMILES Flexibase

49330954

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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)	1.52	10.46	-83.28	1	5	0	64	269.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	9.99	-60.79	0	5	-1	63	268.296	4	↓ MOL2 SDF SMILES Flexibase

37244961

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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)	1.43	10.2	-61.02	0	5	-1	63	254.269	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	10.71	-87.17	1	5	0	64	255.277	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 316826
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 = 316826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=316826&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": "316826"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results