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

40772160

Analogs

40772163

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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)	3.89	10.95	-128.87	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	10.07	-36.22	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase

40772163

Analogs

40772160

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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)	3.89	11.2	-127.28	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	10.18	-37.99	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase

37319570

Analogs

45692775
45692777
45692779
45692782
45693520

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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)	4.27	11.65	-111.99	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	11.04	-30.22	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase

37319571

Analogs

45692775
45692777
45692779
45692782
45693520

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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)	4.27	12.01	-116.02	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	11.1	-32.1	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase

37319572

Analogs

45692775
45692777
45692779
45692782
45693520

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)	4.27	11.76	-116.44	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	10.68	-35.49	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase

37319573

Analogs

45692775
45692777
45692779
45692782
45693520

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)	4.27	11.65	-111.97	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	10.69	-32.28	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase

37319639

Analogs

45692880
45692882
45692884
45692887

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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)	4.50	11.35	-120.64	3	2	2	21	308.897	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.61	-35.28	2	2	1	16	307.889	6	↓ MOL2 SDF SMILES Flexibase

37319641

Analogs

45692880
45692882
45692884
45692887

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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)	4.50	11.6	-122.19	3	2	2	21	308.897	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.66	-34.56	2	2	1	16	307.889	6	↓ MOL2 SDF SMILES Flexibase

37319643

Analogs

45692880
45692882
45692884
45692887

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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)	4.50	11.85	-121.87	3	2	2	21	308.897	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.87	-37.36	2	2	1	16	307.889	6	↓ MOL2 SDF SMILES Flexibase

37319645

Analogs

45692880
45692882
45692884
45692887

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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)	4.50	11.5	-117.44	3	2	2	21	308.897	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	10.89	-33.31	2	2	1	16	307.889	6	↓ MOL2 SDF SMILES Flexibase

37319722

Analogs

42915629
42915630
42915631
42915632
45693243

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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)	3.98	10.89	-121.83	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	10.16	-36.21	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase

37319723

Analogs

42915629
42915630
42915631
42915632
45693243

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.98	11.14	-123.28	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	10.2	-35.5	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase

37319724

Analogs

42915629
42915630
42915631
42915632
45693243

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.98	11.39	-123.05	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	10.41	-38.31	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase

37319725

Analogs

42915629
42915630
42915631
42915632
45693243

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	3.98	11.04	-118.31	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	10.44	-34.26	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase

49574910

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)	3.94	10.95	-119.76	3	2	2	21	274.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	9.89	-34.33	2	2	1	16	273.444	6	↓ MOL2 SDF SMILES Flexibase

49574911

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)	3.94	11.2	-118.28	3	2	2	21	274.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.16	-33.16	2	2	1	16	273.444	6	↓ MOL2 SDF SMILES Flexibase

49574945

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)	3.54	9.56	-122.88	3	3	2	30	290.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.51	-36.54	2	3	1	26	289.443	7	↓ MOL2 SDF SMILES Flexibase

49574946

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)	3.54	9.81	-121.31	3	3	2	30	290.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.78	-35.2	2	3	1	26	289.443	7	↓ MOL2 SDF SMILES Flexibase

49574995

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)	3.65	10.33	-126.92	3	2	2	21	278.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.28	-37.41	2	2	1	16	277.407	6	↓ MOL2 SDF SMILES Flexibase

49574996

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)	3.65	10.58	-125.24	3	2	2	21	278.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.55	-35.91	2	2	1	16	277.407	6	↓ MOL2 SDF SMILES Flexibase

49575028

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)	3.49	10.28	-119.57	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	9.21	-34.37	2	2	1	16	259.417	6	↓ MOL2 SDF SMILES Flexibase

49575029

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)	3.49	10.52	-118.03	3	2	2	21	260.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	9.48	-33.21	2	2	1	16	259.417	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 518373
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 = 518373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518373&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": "518373"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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