ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37084198

Analogs

38960056
42554971
42602856
42602858
32445552

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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)	2.02	5.24	-112.51	4	2	2	32	198.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	3.47	-40.15	3	2	1	31	197.346	3	↓ MOL2 SDF SMILES Flexibase

37084287

Analogs

38528498
42556221
42556224
42607104
42607105

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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)	1.50	5.59	-114.62	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.52	-27.04	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase

37084288

Analogs

38528498
42556221
42556224
42607104
42607105

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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)	1.50	4.72	-110.68	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.57	-29.96	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase

54822863

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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	6.37	-36.61	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.43	-5.2	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54822864

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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	6.25	-44.54	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.14	-5.38	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54822865

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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	6.23	-46.23	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.25	-4.43	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54822866

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	6.39	-37.85	2	2	1	40	179.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.51	-5.39	1	2	0	36	178.279	2	↓ MOL2 SDF SMILES Flexibase

54826285

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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	6.48	-34.58	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.59	-5.08	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54826286

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)	2.99	6.35	-42.35	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.46	-5.22	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54826287

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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	6.36	-44.3	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.46	-4.52	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54826288

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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	6.5	-36.35	2	2	1	40	193.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	5.88	-5.44	1	2	0	36	192.306	2	↓ MOL2 SDF SMILES Flexibase

54828721

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)	2.01	5.98	-33.48	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.85	-6.95	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54828724

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)	2.01	5.38	-36.3	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.36	-5.6	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54828727

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)	2.01	5.4	-37.32	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.46	-5.89	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54828731

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)	2.01	5.9	-35.65	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.95	-7.34	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54829823

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)	1.99	3.37	-37.19	3	3	1	61	209.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	2.38	-7.67	2	3	0	56	208.305	3	↓ MOL2 SDF SMILES Flexibase

54829825

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)	1.99	3.13	-44.8	3	3	1	61	209.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	2.18	-5.39	2	3	0	56	208.305	3	↓ MOL2 SDF SMILES Flexibase

54829830

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)	1.99	3.21	-47.71	3	3	1	61	209.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	2.22	-4.37	2	3	0	56	208.305	3	↓ MOL2 SDF SMILES Flexibase

54829832

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)	1.99	2.94	-37.61	3	3	1	61	209.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	2.64	-8.45	2	3	0	56	208.305	3	↓ MOL2 SDF SMILES Flexibase

37490003

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)	1.75	3.11	-29.73	3	2	1	37	170.276	2	↓ MOL2 SDF SMILES Flexibase

37490004

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)	1.75	2.71	-34.55	3	2	1	37	170.276	2	↓ MOL2 SDF SMILES Flexibase

37490005

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)	1.75	2.64	-34.43	3	2	1	37	170.276	2	↓ MOL2 SDF SMILES Flexibase

37490006

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)	1.75	3.07	-30.33	3	2	1	37	170.276	2	↓ MOL2 SDF SMILES Flexibase

38122743

Analogs

70513121
70513122
70513309
70513310
70513315

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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)	2.34	2.96	-34.33	3	2	1	37	184.303	3	↓ MOL2 SDF SMILES Flexibase

42428525

Analogs

42428526
42690920
42690921
42690979
42690980

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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)	0.54	2.12	-106.96	6	4	2	75	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	1.74	-31.74	5	4	1	74	240.371	5	↓ MOL2 SDF SMILES Flexibase

42428526

Analogs

42690920
42690921
42690979
42690980
42428525

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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)	0.54	2.12	-114.04	6	4	2	75	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	1.75	-35.41	5	4	1	74	240.371	5	↓ MOL2 SDF SMILES Flexibase

42428836

Analogs

42428837
42691209
42691210
42691263
42691264

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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)	1.52	4.09	-30.3	3	4	1	71	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.94	-13.63	2	4	0	70	235.331	4	↓ MOL2 SDF SMILES Flexibase

42428837

Analogs

42691209
42691210
42691263
42691264
42428836

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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)	1.52	4.36	-46.55	3	4	1	71	236.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.56	-9.05	2	4	0	70	235.331	4	↓ MOL2 SDF SMILES Flexibase

42438620

Analogs

42438621
42691903
42691904

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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)	0.23	0.72	-36.08	5	4	1	74	226.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	1.94	-29.86	5	4	1	74	226.344	4	↓ MOL2 SDF SMILES Flexibase

42438621

Analogs

42691903
42691904
42438620

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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)	0.23	-0.37	-46.58	5	4	1	74	226.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	1.31	-31.81	5	4	1	74	226.344	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139783
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 = 139783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139783&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": "139783"        

    });
</script>

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