ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2787745

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)	1.35	6.3	-54.62	1	10	-1	134	373.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	7.69	-28.99	2	10	0	131	374.382	4	↓ MOL2 SDF SMILES Flexibase

2787962

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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)	0.76	6.51	-54.96	1	10	-1	134	359.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	6.92	-30.1	2	10	0	131	360.355	4	↓ MOL2 SDF SMILES Flexibase

2788414

Analogs

2788415

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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)	1.12	6.98	-50.83	1	10	-1	134	373.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	7.39	-26.03	2	10	0	131	374.382	4	↓ MOL2 SDF SMILES Flexibase

2788415

Analogs

2788414

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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)	1.12	6.98	-53.21	1	10	-1	134	373.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	7.39	-27.24	2	10	0	131	374.382	4	↓ MOL2 SDF SMILES Flexibase

2788418

Analogs

2788419

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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	5.58	-50.68	1	10	-1	134	359.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	6.94	-25.94	2	10	0	131	360.355	4	↓ MOL2 SDF SMILES Flexibase

2788419

Analogs

2788418

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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	5.57	-49.08	1	10	-1	134	359.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	6.94	-27.14	2	10	0	131	360.355	4	↓ MOL2 SDF SMILES Flexibase

2792251

Analogs

2792372
2792753

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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)	1.09	5.4	-55.39	1	7	-1	88	328.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	6.68	-26.69	2	7	0	85	329.385	3	↓ MOL2 SDF SMILES Flexibase

2792372

Analogs

2792753
2792251

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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)	1.65	5.71	-57.12	1	7	-1	88	364.357	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	6.99	-26.67	2	7	0	85	365.365	4	↓ MOL2 SDF SMILES Flexibase

2792753

Analogs

2792251
2792372

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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)	2.01	5.82	-53.84	1	7	-1	88	382.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	7.15	-27.05	2	7	0	85	383.355	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235983
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 = 235983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235983&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": "235983"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results