ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49315801

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)	0.90	0.59	-7.43	1	6	0	67	284.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	2.73	-37.64	2	6	1	69	285.393	4	↓ MOL2 SDF SMILES Flexibase

49315803

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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)	0.90	0.87	-7.01	1	6	0	67	284.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	2.69	-37.08	2	6	1	69	285.393	4	↓ MOL2 SDF SMILES Flexibase

49315805

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)	0.90	0.88	-7.12	1	6	0	67	284.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	2.7	-37.15	2	6	1	69	285.393	4	↓ MOL2 SDF SMILES Flexibase

41688691

Analogs

41688693

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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)	0.95	0.08	-7.19	1	6	0	67	284.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	3.3	-35.53	2	6	1	69	285.393	5	↓ MOL2 SDF SMILES Flexibase

41688693

Analogs

41688691

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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)	0.95	0.14	-7.13	1	6	0	67	284.385	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	3.69	-37.44	2	6	1	69	285.393	5	↓ MOL2 SDF SMILES Flexibase

41689015

Analogs

41689017
4965267
4965268

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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)	1.48	1.22	-7.5	1	6	0	67	298.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	3.86	-38.7	2	6	1	69	299.42	6	↓ MOL2 SDF SMILES Flexibase

41689017

Analogs

41689015
4965267
4965268

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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)	1.48	1.05	-6.95	1	6	0	67	298.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	3.08	-38.48	2	6	1	69	299.42	6	↓ MOL2 SDF SMILES Flexibase

41689040

Analogs

41689042
4965267
4965268

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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)	1.95	3.82	-7.08	1	6	0	67	312.439	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.3	-35.41	2	6	1	69	313.447	7	↓ MOL2 SDF SMILES Flexibase

41689042

Analogs

41689040

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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)	1.95	4.33	-6.52	1	6	0	67	312.439	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.31	-35.06	2	6	1	69	313.447	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 215543
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 = 215543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=215543&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": "215543"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results