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

37079928

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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)	2.88	8.57	-124.44	4	2	2	32	264.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	8.2	-31.59	3	2	1	30	263.449	5	↓ MOL2 SDF SMILES Flexibase

37079929

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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)	2.88	8.57	-127.92	4	2	2	32	264.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	8.28	-33.23	3	2	1	30	263.449	5	↓ MOL2 SDF SMILES Flexibase

37081037

Analogs

21011855
33496152
32497009

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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)	2.51	7.94	-124.46	4	2	2	32	250.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.63	-34.37	3	2	1	30	249.422	4	↓ MOL2 SDF SMILES Flexibase

37081038

Analogs

21011855
33496152
32497009

Draw Identity 99% 90% 80% 70%

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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)	2.51	7.94	-126.02	4	2	2	32	250.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.55	-31.32	3	2	1	30	249.422	4	↓ MOL2 SDF SMILES Flexibase

37097232

Analogs

21011855
33496152
32497009

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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)	3.39	9.32	-126.45	4	2	2	32	278.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	9.03	-33.82	3	2	1	30	277.476	6	↓ MOL2 SDF SMILES Flexibase

37097233

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)	3.39	9.31	-129.88	4	2	2	32	278.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	8.96	-30.58	3	2	1	30	277.476	6	↓ MOL2 SDF SMILES Flexibase

37598154

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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)	2.25	10.88	-30.91	1	3	0	45	277.408	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137983
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 = 137983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137983&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": "137983"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results