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

21533303

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)	2.55	8.9	-23.46	2	7	0	97	392.459	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	7.85	-52.85	1	7	-1	100	391.451	4	↓ MOL2 SDF SMILES Flexibase

21533305

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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)	0.79	6.91	-22.55	2	8	0	110	376.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.86	-51.74	1	8	-1	113	375.364	5	↓ MOL2 SDF SMILES Flexibase

21533308

Analogs

35450269

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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)	0.09	8.45	-24.46	1	10	0	122	459.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	7.4	-53.5	0	10	-1	125	458.454	4	↓ MOL2 SDF SMILES Flexibase

21533311

Analogs

35450178
35450432
35450636

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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)	1.97	9.81	-22.75	2	7	0	97	432.505	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	8.76	-52.03	1	7	-1	100	431.497	6	↓ MOL2 SDF SMILES Flexibase

21533314

Analogs

35450209
35450457
35450668

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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)	1.84	8.68	-25.88	2	7	0	97	406.467	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.63	-55	1	7	-1	100	405.459	6	↓ MOL2 SDF SMILES Flexibase

21533317

Analogs

35450135
35450139
35450462

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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)	1.20	7.67	-27.05	2	8	0	110	390.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.62	-56.14	1	8	-1	113	389.391	6	↓ MOL2 SDF SMILES Flexibase

21533320

Analogs

35450218
35450467
35450678

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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)	2.38	10.61	-26.89	2	7	0	97	446.532	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	9.56	-55.52	1	7	-1	100	445.524	7	↓ MOL2 SDF SMILES Flexibase

21535003

Analogs

35449578
35449895

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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)	1.45	9.35	-18.54	1	7	0	86	398.488	7	↓ MOL2 SDF SMILES Flexibase

64978438

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)	1.21	10.15	-55.12	2	9	1	94	465.578	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	7.78	-22.5	1	9	0	92	464.57	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87849
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 = 87849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87849&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": "87849"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results