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

36753695

Analogs

39964976
16722223
16722281

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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	6.18	-19.44	1	7	0	92	382.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.15	-46.46	0	7	-1	99	381.503	9	↓ MOL2 SDF SMILES Flexibase

36754745

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)	2.49	5.4	-19.55	1	7	0	92	368.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.37	-46.51	0	7	-1	99	367.476	8	↓ MOL2 SDF SMILES Flexibase

22742853

Analogs

39965039
39965051
40049339

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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)	3.91	6.53	-21.58	2	7	0	101	424.592	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	5.48	-43.24	1	7	-1	107	423.584	9	↓ MOL2 SDF SMILES Flexibase

22742904

Analogs

23359225

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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)	2.26	3.51	-23.44	2	8	0	110	398.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	2.46	-43.81	1	8	-1	117	397.502	9	↓ MOL2 SDF SMILES Flexibase

23358359

Analogs

23358362
23361951
26557911
16607667
16607669

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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)	3.96	6.88	-27.45	2	7	0	101	424.592	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	5.83	-55.89	1	7	-1	107	423.584	10	↓ MOL2 SDF SMILES Flexibase

23358362

Analogs

23361951
26557911
23358359

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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)	3.96	7.05	-20.95	2	7	0	101	424.592	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	6.02	-41.94	1	7	-1	107	423.584	10	↓ MOL2 SDF SMILES Flexibase

23359152

Analogs

25444365
54200968
54200969
54200970
54200971

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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)	3.79	6.32	-20.27	2	7	0	101	475.434	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	5.3	-40.81	1	7	-1	107	474.426	9	↓ MOL2 SDF SMILES Flexibase

23359225

Analogs

25444930
25445592
45843788
59873860
16614662

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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)	3.04	4.93	-23.08	2	8	0	110	426.564	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	3.86	-44.13	1	8	-1	117	425.556	10	↓ MOL2 SDF SMILES Flexibase

23361951

Analogs

69158157
69158158
16614646
16614647
16614660

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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)	3.43	6.29	-21.61	2	7	0	101	410.565	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	5.22	-43.63	1	7	-1	107	409.557	9	↓ MOL2 SDF SMILES Flexibase

23364221

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)	3.05	5.72	-24.18	2	7	0	101	436.481	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	4.65	-45.85	1	7	-1	107	435.473	9	↓ MOL2 SDF SMILES Flexibase

3592286

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)	2.40	4.62	-18.22	1	7	0	92	390.487	7	↓ MOL2 SDF SMILES Flexibase

69158157

Analogs

23361951

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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)	3.65	6.61	-19.06	2	7	0	101	424.592	9	↓ MOL2 SDF SMILES Flexibase

69158158

Analogs

23361951

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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)	3.65	6.75	-25.34	2	7	0	101	424.592	9	↓ MOL2 SDF SMILES Flexibase

69458154

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)	1.31	3.78	-24.6	1	8	0	109	404.42	7	↓ MOL2 SDF SMILES Flexibase

69461409

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)	1.41	3.35	-28.33	1	7	0	92	362.383	6	↓ MOL2 SDF SMILES Flexibase

67511622

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)	1.76	1.36	-25.87	2	7	0	101	366.346	6	↓ MOL2 SDF SMILES Flexibase

48796977

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)	0.86	0.99	-22.15	2	7	0	101	312.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	-0.65	-44.91	1	7	-1	107	311.368	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 109918
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 = 109918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=109918&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": "109918"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results