ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

17993247

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)	3.86	9.45	-7.45	0	6	0	65	383.37	5	↓ MOL2 SDF SMILES Flexibase

11813538

Analogs

35507205

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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)	2.21	-4.5	-31.38	2	6	1	63	365.885	6	↓ MOL2 SDF SMILES Flexibase

69899466

Analogs

41162037
41162038

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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)	1.63	8.14	-38.21	1	5	1	43	273.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.59	-7.62	0	5	0	41	272.352	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	8.61	-76.58	2	5	2	44	274.368	3	↓ MOL2 SDF SMILES Flexibase

69899468

Analogs

41162037
41162038

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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)	1.63	8.17	-38.35	1	5	1	43	273.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.63	-7.71	0	5	0	41	272.352	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	8.62	-76.36	2	5	2	44	274.368	3	↓ MOL2 SDF SMILES Flexibase

41475244

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)	1.41	5.32	-9.23	0	7	0	66	305.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	5.81	-31.05	1	7	1	67	306.342	4	↓ MOL2 SDF SMILES Flexibase

41476127

Analogs

41476130
41476133
43703131
43703132
48354055

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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)	2.34	7.48	-7.04	0	4	0	38	243.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.94	-30.53	1	4	1	40	244.318	1	↓ MOL2 SDF SMILES Flexibase

41476130

Analogs

41476133
43703131
43703132
48354055
48354056

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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)	2.34	7.59	-6.45	0	4	0	38	243.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	8.05	-30.31	1	4	1	40	244.318	1	↓ MOL2 SDF SMILES Flexibase

41476133

Analogs

43703131
43703132
48354055
48354056
37999445

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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)	2.34	7.59	-6.38	0	4	0	38	243.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	8.05	-30.29	1	4	1	40	244.318	1	↓ MOL2 SDF SMILES Flexibase

41476146

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)	2.75	7.17	-7.39	0	4	0	38	257.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	7.66	-24.96	1	4	1	40	258.345	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42461
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 = 42461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42461&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": "42461"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results