ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52042585

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)	2.89	8.86	-42	3	5	1	68	372.533	5	↓ MOL2 SDF SMILES Flexibase

52042586

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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)	2.89	8.18	-37.12	3	5	1	68	372.533	5	↓ MOL2 SDF SMILES Flexibase

54668229

Analogs

25068929
25068934
9902390
9902392

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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)	2.62	9.18	-36.47	1	4	1	34	303.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	7.49	-9.46	0	4	0	33	302.418	4	↓ MOL2 SDF SMILES Flexibase

54668231

Analogs

9902390
9902392

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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)	2.62	9.16	-35.29	1	4	1	34	303.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	7.49	-8.85	0	4	0	33	302.418	4	↓ MOL2 SDF SMILES Flexibase

62580675

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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)	3.30	9.96	-37.03	1	4	1	34	331.48	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.16	-9.45	0	4	0	33	330.472	4	↓ MOL2 SDF SMILES Flexibase

62580676

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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)	3.30	10.35	-37.66	1	4	1	34	331.48	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.64	-9.26	0	4	0	33	330.472	4	↓ MOL2 SDF SMILES Flexibase

62580677

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)	3.30	10.37	-37.57	1	4	1	34	331.48	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	8.64	-9.09	0	4	0	33	330.472	4	↓ MOL2 SDF SMILES Flexibase

54993330

Analogs

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Popular Name: ethyl ethyl

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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)	2.69	10.76	-34.99	1	5	1	51	345.463	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	8.61	-10.22	0	5	0	50	344.455	6	↓ MOL2 SDF SMILES Flexibase

54993331

Analogs

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Popular Name: ethyl ethyl

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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)	2.69	11.43	-39.15	1	5	1	51	345.463	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	9.7	-11.28	0	5	0	50	344.455	6	↓ MOL2 SDF SMILES Flexibase

55505977

Analogs

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Popular Name: ethyl ethyl

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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)	2.85	10.8	-41.01	1	5	1	51	363.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	8.66	-10.18	0	5	0	50	362.445	6	↓ MOL2 SDF SMILES Flexibase

55505980

Analogs

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Popular Name: ethyl ethyl

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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)	2.85	10.8	-40.66	1	5	1	51	363.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	8.65	-9.91	0	5	0	50	362.445	6	↓ MOL2 SDF SMILES Flexibase

55506060

Analogs

42915177
42915178
42915180
42915182

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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	9.96	-40.77	1	3	1	25	291.39	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	8.26	-9.73	0	3	0	24	290.382	3	↓ MOL2 SDF SMILES Flexibase

55506063

Analogs

42915177
42915178
42915180
42915182

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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	9.28	-35.06	1	3	1	25	291.39	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.12	-7.77	0	3	0	24	290.382	3	↓ MOL2 SDF SMILES Flexibase

55506065

Analogs

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Popular Name: ethyl ethyl

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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)	2.85	10.84	-39.86	1	5	1	51	363.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	8.67	-10.6	0	5	0	50	362.445	6	↓ MOL2 SDF SMILES Flexibase

55506066

Analogs

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Popular Name: ethyl ethyl

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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)	2.85	11.5	-44.32	1	5	1	51	363.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	9.76	-12.1	0	5	0	50	362.445	6	↓ MOL2 SDF SMILES Flexibase

55506242

Analogs

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Popular Name: ethyl ethyl

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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)	2.98	11.71	-39.42	1	5	1	51	363.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	9.55	-13.6	0	5	0	50	362.445	6	↓ MOL2 SDF SMILES Flexibase

55506245

Analogs

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Popular Name: ethyl ethyl

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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)	2.98	12.35	-45.8	1	5	1	51	363.453	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	10.66	-16.19	0	5	0	50	362.445	6	↓ MOL2 SDF SMILES Flexibase

55506494

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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)	2.99	9.87	-35.17	1	3	1	25	305.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.71	-7.65	0	3	0	24	304.409	3	↓ MOL2 SDF SMILES Flexibase

55506499

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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)	2.99	10.56	-40.91	1	3	1	25	305.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	8.83	-9.64	0	3	0	24	304.409	3	↓ MOL2 SDF SMILES Flexibase

55506502

Analogs

3995114

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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)	3.41	10.73	-39.14	1	3	1	25	319.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	8.94	-8.43	0	3	0	24	318.436	3	↓ MOL2 SDF SMILES Flexibase

55506505

Analogs

3995114

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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)	3.41	11.12	-39.82	1	3	1	25	319.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9.42	-8.18	0	3	0	24	318.436	3	↓ MOL2 SDF SMILES Flexibase

55506507

Analogs

3995114

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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)	3.41	11.14	-39.69	1	3	1	25	319.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9.42	-8.01	0	3	0	24	318.436	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20943
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 = 20943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20943&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": "20943"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results