ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62842648

Analogs

42420296

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Activity (Go SEA)

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)	0.66	7.54	-77.93	1	6	0	68	283.372	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	5.19	-53.62	0	6	-1	67	282.364	1	↓ MOL2 SDF SMILES Flexibase

62843383

Analogs

44681020
44681022
42420296

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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)	0.07	5.25	-83.17	2	6	0	80	269.345	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	3.58	-54.47	1	6	-1	76	268.337	1	↓ MOL2 SDF SMILES Flexibase

62846026

Analogs

42420296

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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)	1.00	7.98	-77.9	1	6	0	68	297.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	5.62	-52.82	0	6	-1	67	296.391	2	↓ MOL2 SDF SMILES Flexibase

62846929

Analogs

43414318

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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)	0.96	6.49	-82.43	2	6	0	80	297.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	4.82	-54.29	1	6	-1	76	296.391	3	↓ MOL2 SDF SMILES Flexibase

62846930

Analogs

44681020
44681022
42420296

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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)	0.40	5.73	-82.05	2	6	0	80	283.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.06	-53.78	1	6	-1	76	282.364	2	↓ MOL2 SDF SMILES Flexibase

62871567

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)	0.66	7.98	-86.77	1	6	0	68	283.372	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	5.62	-54.31	0	6	-1	67	282.364	1	↓ MOL2 SDF SMILES Flexibase

62871568

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)	0.66	7.97	-54.23	1	6	0	68	283.372	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	5.62	-44.55	0	6	-1	67	282.364	1	↓ MOL2 SDF SMILES Flexibase

62871571

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)	1.00	8.42	-84.14	1	6	0	68	297.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	6.06	-51.68	0	6	-1	67	296.391	2	↓ MOL2 SDF SMILES Flexibase

62871572

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)	1.00	8.47	-85.31	1	6	0	68	297.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	6.11	-52.93	0	6	-1	67	296.391	2	↓ MOL2 SDF SMILES Flexibase

62874458

Analogs

44681011
44681013
44681015
44681018

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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)	0.07	5.69	-92.74	2	6	0	80	269.345	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	4.01	-55.36	1	6	-1	76	268.337	1	↓ MOL2 SDF SMILES Flexibase

62874459

Analogs

44681011
44681013
44681015
44681018

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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)	0.07	5.67	-58.45	2	6	0	80	269.345	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.07	4.02	-45.15	1	6	-1	76	268.337	1	↓ MOL2 SDF SMILES Flexibase

62874460

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)	0.40	6.13	-89.98	2	6	0	80	283.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.45	-52.79	1	6	-1	76	282.364	2	↓ MOL2 SDF SMILES Flexibase

62874461

Analogs

44681011
44681013
44681015
44681018

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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)	0.40	6.17	-91.26	2	6	0	80	283.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.48	-53.87	1	6	-1	76	282.364	2	↓ MOL2 SDF SMILES Flexibase

62874464

Analogs

44681011
44681013
44681015
44681018

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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)	0.96	6.9	-90.47	2	6	0	80	297.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.22	-53.13	1	6	-1	76	296.391	3	↓ MOL2 SDF SMILES Flexibase

62874465

Analogs

44681011
44681013
44681015
44681018

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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)	0.96	6.92	-92.08	2	6	0	80	297.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.23	-54.57	1	6	-1	76	296.391	3	↓ MOL2 SDF SMILES Flexibase

37296643

Analogs

44681011
44681013
44681015
44681018

Draw Identity 99% 90% 80% 70%

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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)	0.42	7.36	-85.65	1	6	0	68	269.345	1	↓ MOL2 SDF SMILES Flexibase

37296645

Analogs

44681011
44681013
44681015
44681018

Draw Identity 99% 90% 80% 70%

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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)	0.42	7.33	-52.76	1	6	0	68	269.345	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 288195
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 = 288195 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=288195&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": "288195"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results