ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41194302

Analogs

41194305
41194201
41194204
41194208
41194211

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)	3.55	7.12	-29.94	2	2	1	29	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.92	-4.21	1	2	0	25	252.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	7.77	-90.91	3	2	2	31	254.443	6	↓ MOL2 SDF SMILES Flexibase

41194305

Analogs

41194201
41194204
41194208
41194211
41194302

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)	3.55	7.25	-31.07	2	2	1	29	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.06	-4.74	1	2	0	25	252.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	7.79	-91.81	3	2	2	31	254.443	6	↓ MOL2 SDF SMILES Flexibase

41194717

Analogs

41194720
41195015
41195018
41195021
41195024

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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)	3.82	6.91	-30.22	2	2	1	29	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	5.72	-3.57	1	2	0	25	252.427	6	↓ MOL2 SDF SMILES Flexibase

41194720

Analogs

41195015
41195018
41195021
41195024
41195093

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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)	3.82	7.05	-31.25	2	2	1	29	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	5.86	-4.2	1	2	0	25	252.427	6	↓ MOL2 SDF SMILES Flexibase

41195036

Analogs

41195039
41195048
41195050
41195053
41061486

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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)	4.04	7.33	-36.22	2	2	1	29	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	6.14	-2.87	1	2	0	25	252.427	6	↓ MOL2 SDF SMILES Flexibase

41195039

Analogs

41195048
41195050
41195053
41195036
41061486

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)	4.04	7.62	-35.65	2	2	1	29	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	6.46	-3.48	1	2	0	25	252.427	6	↓ MOL2 SDF SMILES Flexibase

41195093

Analogs

41195096
41191457
41194717
41194720

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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)	4.48	7.47	-30.28	2	2	1	29	267.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	6.28	-3.16	1	2	0	25	266.454	6	↓ MOL2 SDF SMILES Flexibase

41195096

Analogs

41191457
41194717
41194720
41195093
41195021

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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)	4.48	7.61	-31.26	2	2	1	29	267.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	6.42	-3.7	1	2	0	25	266.454	6	↓ MOL2 SDF SMILES Flexibase

41197089

Analogs

41197091
41199866
41199869
41200034
41200037

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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)	3.35	6.71	-29.01	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.17	-2.88	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41197091

Analogs

41199866
41199869
41200034
41200037
41200040

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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)	3.35	6.85	-30.04	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.89	-4.08	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41197389

Analogs

41197391
41197536
41197538
41197540
41197542

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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	6.76	-29.73	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	5.92	-2.43	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41197391

Analogs

41197592
41197594
41200328
41200807
41200810

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)	3.61	6.65	-30.12	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	5.68	-3.49	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41197549

Analogs

41197551
41200537
41200540
41200828
41200830

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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	7.12	-34.36	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	6.1	-2.79	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41197551

Analogs

41200537
41200540
41200828
41200830
41200839

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)	3.83	7.36	-33.15	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	6.16	-3.45	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41197592

Analogs

41197594
41200328
41200807
41200810
41200813

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)	4.28	7.22	-29.58	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.53	-3.74	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

41197594

Analogs

41200328
41200807
41200810
41200813
41200816

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)	4.28	7.14	-29.09	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.23	-3.67	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520784
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 = 520784 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520784&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": "520784"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results