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

41192824

Analogs

41188854
41188857

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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)	3.15	7.11	-30.5	2	2	1	29	259.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.21	-5.53	1	2	0	25	258.39	4	↓ MOL2 SDF SMILES Flexibase

41192827

Analogs

41188854
41188857

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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)	3.15	7.35	-32.64	2	2	1	29	259.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.29	-4.75	1	2	0	25	258.39	4	↓ MOL2 SDF SMILES Flexibase

41193369

Analogs

41189392
41189395

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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)	3.37	7.98	-35.28	2	2	1	29	273.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	7.2	-5.54	1	2	0	25	272.417	4	↓ MOL2 SDF SMILES Flexibase

41193372

Analogs

41189392
41189395

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)	3.37	8.09	-35.89	2	2	1	29	273.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	6.77	-6.26	1	2	0	25	272.417	4	↓ MOL2 SDF SMILES Flexibase

41193914

Analogs

41193917
41189959
41189961

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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)	3.59	8.47	-30.15	2	2	1	29	287.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	7.56	-6.24	1	2	0	25	286.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.12	-92.18	3	2	2	31	288.46	4	↓ MOL2 SDF SMILES Flexibase

41193917

Analogs

41189959
41189961
41193914

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)	3.59	8.71	-32.2	2	2	1	29	287.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	7.64	-5.3	1	2	0	25	286.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.27	-92.17	3	2	2	31	288.46	4	↓ MOL2 SDF SMILES Flexibase

41194314

Analogs

41194317
41190510
41190513

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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)	4.17	9.45	-34.54	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	8.67	-5.79	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	9.88	-92.52	3	2	2	31	302.487	5	↓ MOL2 SDF SMILES Flexibase

41194317

Analogs

41190510
41190513
41194314

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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)	4.17	9.56	-35.14	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	8.24	-6.58	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	10.03	-92.65	3	2	2	31	302.487	5	↓ MOL2 SDF SMILES Flexibase

41194728

Analogs

41194731
41190992
41190995
41191469
41191472

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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)	4.43	9.25	-35.12	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	8.47	-5.21	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41194731

Analogs

41190992
41190995
41191469
41191472
41194728

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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)	4.43	9.36	-35.8	2	2	1	29	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	8.04	-6.07	1	2	0	25	300.471	5	↓ MOL2 SDF SMILES Flexibase

41196030

Analogs

41196032

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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	6.58	-27.91	2	2	1	29	259.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.08	-5.75	1	2	0	25	258.39	3	↓ MOL2 SDF SMILES Flexibase

41196032

Analogs

41196030

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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	6.91	-30.83	2	2	1	29	259.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.01	-4.63	1	2	0	25	258.39	3	↓ MOL2 SDF SMILES Flexibase

41196409

Analogs

41196411
41198810
41198813

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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)	3.17	7.44	-34.18	2	2	1	29	273.425	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.69	-4.74	1	2	0	25	272.417	3	↓ MOL2 SDF SMILES Flexibase

41196411

Analogs

41198810
41198813
41196409

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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)	3.17	7.53	-32.72	2	2	1	29	273.425	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.39	-4.94	1	2	0	25	272.417	3	↓ MOL2 SDF SMILES Flexibase

41196781

Analogs

41196783
41197097
41197099
41199373
41199376

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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)	3.39	8.37	-30.7	2	2	1	29	287.452	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.21	-5.52	1	2	0	25	286.444	3	↓ MOL2 SDF SMILES Flexibase

41196783

Analogs

41197097
41197099
41199373
41199376
41196781

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)	3.39	8.16	-28.79	2	2	1	29	287.452	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	7.26	-5.56	1	2	0	25	286.444	3	↓ MOL2 SDF SMILES Flexibase

41197097

Analogs

41197099
41199878
41199880
41190510
41190513

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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	8.92	-33.55	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	8.15	-4.97	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

41197099

Analogs

41199878
41199880
41190510
41190513
41196781

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)	3.96	9.01	-31.97	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	8.29	-6.54	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

41197397

Analogs

41197399
41200340
41200343
41190992
41190995

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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)	4.22	9.15	-32.2	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.96	-4.4	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

41197399

Analogs

41200340
41200343
41190992
41190995
41191469

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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)	4.22	8.68	-33.16	2	2	1	29	301.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.67	-4.67	1	2	0	25	300.471	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520568
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 = 520568 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520568&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": "520568"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results