ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20894974

Analogs

31503605
58148790
58982825

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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)	1.13	9.21	-22.88	0	8	0	77	434.496	5	↓ MOL2 SDF SMILES Flexibase

20895006

Analogs

36047993
58148819
58148978
69131581
69131645

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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)	1.96	10.05	-22.07	0	7	0	68	418.497	4	↓ MOL2 SDF SMILES Flexibase

20895009

Analogs

21236342
57547658
58148858
69131582
11922350

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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)	1.93	10.68	-20.33	0	6	0	58	388.471	3	↓ MOL2 SDF SMILES Flexibase

20900192

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)	2.97	11.71	-14.75	0	7	0	68	418.497	5	↓ MOL2 SDF SMILES Flexibase

14248997

Analogs

25517042
31503695
31825545
31825546
58142280

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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)	1.54	9.27	-20.59	0	7	0	68	404.47	4	↓ MOL2 SDF SMILES Flexibase

69131571

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)	2.94	10.22	-11.57	0	5	0	41	374.488	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	12.58	-47.64	1	5	1	43	375.496	3	↓ MOL2 SDF SMILES Flexibase

69131572

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)	2.16	7.47	-16.39	0	7	0	60	406.486	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	9.8	-51.74	1	7	1	61	407.494	5	↓ MOL2 SDF SMILES Flexibase

69131577

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)	2.73	9.35	-12.48	0	5	0	41	378.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	11.71	-54.77	1	5	1	43	379.459	3	↓ MOL2 SDF SMILES Flexibase

69131578

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)	2.54	9.26	-13.17	0	5	0	41	360.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	11.63	-53.65	1	5	1	43	361.469	3	↓ MOL2 SDF SMILES Flexibase

69131581

Analogs

20895006

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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)	2.60	8.59	-14.63	0	6	0	51	390.487	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	10.95	-56.47	1	6	1	52	391.495	4	↓ MOL2 SDF SMILES Flexibase

69131582

Analogs

20895009
21236342

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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)	2.57	9.29	-12.8	0	5	0	41	360.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	11.65	-53.6	1	5	1	43	361.469	3	↓ MOL2 SDF SMILES Flexibase

69131596

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)	2.16	7.5	-14.09	0	7	0	60	406.486	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	9.83	-52.85	1	7	1	61	407.494	5	↓ MOL2 SDF SMILES Flexibase

69131608

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)	2.94	9.83	-13.35	0	5	0	41	374.488	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	12.19	-53.72	1	5	1	43	375.496	3	↓ MOL2 SDF SMILES Flexibase

69131640

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)	2.80	9.17	-11.05	0	5	0	41	380.879	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	11.53	-53.38	1	5	1	43	381.887	3	↓ MOL2 SDF SMILES Flexibase

69131641

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)	2.18	7.95	-13.12	0	6	0	51	376.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	10.32	-54.25	1	6	1	52	377.468	4	↓ MOL2 SDF SMILES Flexibase

69131645

Analogs

20895006

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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)	2.15	7.95	-14.5	0	6	0	51	376.46	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	10.3	-56.73	1	6	1	52	377.468	4	↓ MOL2 SDF SMILES Flexibase

69267109

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)	3.28	11.89	-50.12	1	7	1	61	449.575	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.98	-15.88	0	7	0	60	448.567	7	↓ MOL2 SDF SMILES Flexibase

69267198

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)	3.28	11.91	-51.61	1	7	1	61	449.575	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	10	-13.68	0	7	0	60	448.567	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79368
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 = 79368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79368&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": "79368"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results