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

41650622

Analogs

9422582
9422583

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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)	4.84	10.76	-10.31	0	5	0	48	414.505	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	13.75	-50.26	1	5	1	49	415.513	2	↓ MOL2 SDF SMILES Flexibase

41650831

Analogs

28182832
28182834
9422449

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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)	5.22	11.69	-9.94	0	5	0	48	428.532	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.22	14.67	-50.17	1	5	1	49	429.54	3	↓ MOL2 SDF SMILES Flexibase

41651020

Analogs

8993373
8993374

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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)	4.87	10.06	-12.29	0	6	0	57	444.531	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	13.04	-53.28	1	6	1	58	445.539	3	↓ MOL2 SDF SMILES Flexibase

41651209

Analogs

8991448
8991447

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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)	5.25	10.98	-11.93	0	6	0	57	458.558	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	13.96	-53.03	1	6	1	58	459.566	4	↓ MOL2 SDF SMILES Flexibase

41661850

Analogs

9422582
9422583

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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)	4.46	10.36	-10.6	0	5	0	48	400.478	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	13.12	-50.77	1	5	1	49	401.486	2	↓ MOL2 SDF SMILES Flexibase

41662085

Analogs

9422449

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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)	4.84	11.04	-10.03	0	5	0	48	414.505	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	14.02	-50.53	1	5	1	49	415.513	3	↓ MOL2 SDF SMILES Flexibase

41662340

Analogs

8993373
8993374

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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)	4.50	9.41	-12.47	0	6	0	57	430.504	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	12.39	-53.69	1	6	1	58	431.512	3	↓ MOL2 SDF SMILES Flexibase

41662593

Analogs

8991447
8991448

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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)	4.87	10.33	-12.09	0	6	0	57	444.531	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	13.31	-53.46	1	6	1	58	445.539	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561867
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 = 561867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561867&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": "561867"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results