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

22755331

Analogs

31929638
31929640

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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)	3.31	6	-6.78	1	5	0	55	373.291	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	6.67	-39.28	2	5	1	56	374.299	7	↓ MOL2 SDF SMILES Flexibase

22755336

Analogs

31929638
31929640

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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)	3.31	6.92	-5.23	1	5	0	55	373.291	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.38	-35.95	2	5	1	56	374.299	7	↓ MOL2 SDF SMILES Flexibase

60531565

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)	1.40	1.8	-5.93	1	5	0	55	272.732	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.18	-39.96	2	5	1	56	273.74	4	↓ MOL2 SDF SMILES Flexibase

68920522

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)	1.07	1.29	-7.71	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.48	-38.21	2	5	1	56	253.322	4	↓ MOL2 SDF SMILES Flexibase

40549709

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)	1.57	1.51	-6.03	1	5	0	55	317.183	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.77	-40.94	2	5	1	56	318.191	4	↓ MOL2 SDF SMILES Flexibase

41869433

Analogs

41869435
31929638
31929640
21055775
21055779

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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)	2.31	3.55	-5.64	1	5	0	55	345.237	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.16	-38.09	2	5	1	56	346.245	5	↓ MOL2 SDF SMILES Flexibase

41869435

Analogs

41869433
31929638
31929640
21055775
21055779

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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)	2.31	2.43	-5.01	1	5	0	55	345.237	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	5.6	-36.09	2	5	1	56	346.245	5	↓ MOL2 SDF SMILES Flexibase

41934213

Analogs

41934214
43483907
43483909

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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)	1.37	3.94	-7.48	1	5	0	55	266.341	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.44	-40.14	2	5	1	56	267.349	5	↓ MOL2 SDF SMILES Flexibase

41934214

Analogs

43483907
43483909
41934213

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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)	1.37	2.69	-8.39	1	5	0	55	266.341	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	4.87	-37.79	2	5	1	56	267.349	5	↓ MOL2 SDF SMILES Flexibase

41934992

Analogs

41934994
43483907
43483909

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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)	1.90	2.98	-8.7	1	5	0	55	280.368	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.89	-41.04	2	5	1	56	281.376	6	↓ MOL2 SDF SMILES Flexibase

41934994

Analogs

43483907
43483909
41934992

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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)	1.90	3.02	-8.69	1	5	0	55	280.368	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.68	-41.65	2	5	1	56	281.376	6	↓ MOL2 SDF SMILES Flexibase

41939700

Analogs

41939703
41939706

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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)	0.99	1.59	-8.88	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	3.86	-43.59	2	5	1	56	253.322	4	↓ MOL2 SDF SMILES Flexibase

41939703

Analogs

41939706
41939700
34685782
34685781

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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)	0.99	1.89	-8.66	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	3.81	-42.99	2	5	1	56	253.322	4	↓ MOL2 SDF SMILES Flexibase

41939706

Analogs

41939700
41939703
34685782
34685781

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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)	0.99	1.88	-8.66	1	5	0	55	252.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	3.83	-42.95	2	5	1	56	253.322	4	↓ MOL2 SDF SMILES Flexibase

41939935

Analogs

41939938
41939941
21055775
21055779
21055786

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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)	1.92	2.32	-6.26	1	5	0	55	331.21	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.59	-42.01	2	5	1	56	332.218	4	↓ MOL2 SDF SMILES Flexibase

41939938

Analogs

41939941
41939935
21055775
21055779
21055786

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)	1.92	2.61	-6.05	1	5	0	55	331.21	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.54	-41.46	2	5	1	56	332.218	4	↓ MOL2 SDF SMILES Flexibase

41939941

Analogs

41939935
41939938
21055775
21055779
21055786

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)	1.92	2.6	-5.99	1	5	0	55	331.21	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.56	-41.36	2	5	1	56	332.218	4	↓ MOL2 SDF SMILES Flexibase

42028008

Analogs

31923356

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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)	1.60	2.73	-7.04	1	5	0	55	280.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.74	-39.83	2	5	1	56	281.376	5	↓ MOL2 SDF SMILES Flexibase

42028012

Analogs

31923356

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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)	1.60	3.64	-7.92	1	5	0	55	280.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.75	-39.87	2	5	1	56	281.376	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 122685
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 = 122685 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122685&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": "122685"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results