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

34560421

Analogs

26420145

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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)	3.83	9.86	-16	2	3	0	43	277.302	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	10.23	-24	3	3	1	45	278.31	1	↓ MOL2 SDF SMILES Flexibase

34560422

Analogs

83700
32671

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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)	4.34	10.4	-13.37	2	3	0	43	293.757	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	10.47	-23.71	3	3	1	45	294.765	1	↓ MOL2 SDF SMILES Flexibase

34560423

Analogs

26420145

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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	10.61	-12.84	2	3	0	43	291.329	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	10.54	-26.26	3	3	1	45	292.337	1	↓ MOL2 SDF SMILES Flexibase

34560515

Analogs

83700

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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)	4.75	11.25	-13.06	2	3	0	43	307.784	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	11.07	-23.56	3	3	1	45	308.792	1	↓ MOL2 SDF SMILES Flexibase

34560516

Analogs

521710

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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)	3.85	11.35	-13.9	1	4	0	46	315.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	11.09	-25.62	2	4	1	48	316.384	2	↓ MOL2 SDF SMILES Flexibase

34560517

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)	4.97	14.43	-17.16	0	4	0	38	357.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	14.26	-24.01	1	4	1	39	358.465	4	↓ MOL2 SDF SMILES Flexibase

34560518

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)	6.45	15.59	-11.14	1	3	0	29	377.491	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.45	15.71	-23.55	2	3	1	31	378.499	4	↓ MOL2 SDF SMILES Flexibase

34560519

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)	6.45	15.61	-11.43	1	3	0	29	377.491	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.45	15.72	-23.39	2	3	1	31	378.499	4	↓ MOL2 SDF SMILES Flexibase

34560520

Analogs

417097

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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)	5.99	15.56	-9.4	0	3	0	21	343.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	15.35	-20.96	1	3	1	22	344.482	5	↓ MOL2 SDF SMILES Flexibase

34560521

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)	4.59	13.5	-16.78	1	5	0	50	386.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	13.61	-29.85	2	5	1	51	387.507	6	↓ MOL2 SDF SMILES Flexibase

34560522

Analogs

412145
413737

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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)	6.12	15.24	-7.32	0	3	0	21	363.892	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.12	15.2	-22.35	1	3	1	22	364.9	4	↓ MOL2 SDF SMILES Flexibase

34560523

Analogs

417872
412099

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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)	5.64	14.97	-9.5	0	3	0	21	341.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	14.7	-21.15	1	3	1	22	342.466	2	↓ MOL2 SDF SMILES Flexibase

34560524

Analogs

4848439
3906272
4848449

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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)	4.58	12.58	-10.19	0	4	0	30	343.43	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	12.28	-23.52	1	4	1	31	344.438	2	↓ MOL2 SDF SMILES Flexibase

34560525

Analogs

1797740

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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)	6.61	17.12	-12.5	0	3	0	30	375.475	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.61	16.66	-23.13	1	3	1	31	376.483	3	↓ MOL2 SDF SMILES Flexibase

34560526

Analogs

13712062

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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)	8.08	18.2	-11.1	0	3	0	30	490.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.08	19.15	-25.28	1	3	1	31	491.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.08	17.67	-24.22	1	3	1	31	491.412	3	↓ MOL2 SDF SMILES Flexibase

34560527

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)	5.45	14.05	-12.79	0	3	0	30	313.404	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.45	12.83	-22.8	1	3	1	31	314.412	3	↓ MOL2 SDF SMILES Flexibase

34560528

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)	7.08	18.04	-11.92	0	3	0	30	389.502	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.08	17.46	-23.51	1	3	1	31	390.51	4	↓ MOL2 SDF SMILES Flexibase

34560529

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)	6.34	15.67	-11.02	1	3	0	29	377.491	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.34	15.81	-23.86	2	3	1	31	378.499	4	↓ MOL2 SDF SMILES Flexibase

34560530

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)	4.90	11.31	-13.86	1	4	0	39	331.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	11.43	-23.05	2	4	1	40	332.427	4	↓ MOL2 SDF SMILES Flexibase

34560532

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)	3.61	7.68	-13.75	3	4	0	64	289.338	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.61	-25.95	4	4	1	65	290.346	1	↓ MOL2 SDF SMILES Flexibase

34560533

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)	4.34	11.2	-11.7	2	3	0	43	287.366	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	11.15	-22.49	3	3	1	45	288.374	1	↓ MOL2 SDF SMILES Flexibase

34560534

Analogs

45796044
3888345
32671

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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)	4.54	11.19	-11.69	2	3	0	43	287.366	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	11.13	-23.48	3	3	1	45	288.374	1	↓ MOL2 SDF SMILES Flexibase

13281678

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)	2.88	8.86	-12.73	0	4	0	44	240.262	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13885
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 = 13885 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13885&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": "13885"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was