ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35502257

Analogs

21886767
21886714

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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)	3.78	10.64	-15.13	1	5	0	58	352.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	10.99	-39.05	2	5	1	59	353.49	5	↓ MOL2 SDF SMILES Flexibase

35502264

Analogs

21886767
21886714
21886719
21153544
21153541

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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)	3.29	9.9	-15.66	1	6	0	67	382.508	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.25	-39.42	2	6	1	69	383.516	8	↓ MOL2 SDF SMILES Flexibase

35502267

Analogs

21886767
21886714
21886719

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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	9.87	-15.36	1	5	0	58	338.455	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.22	-39.07	2	5	1	59	339.463	5	↓ MOL2 SDF SMILES Flexibase

35502269

Analogs

21886767
21886714
21886719

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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)	4.31	11.17	-15.23	1	5	0	58	366.509	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	11.52	-39.04	2	5	1	59	367.517	6	↓ MOL2 SDF SMILES Flexibase

35502274

Analogs

21886714
21886767

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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)	3.84	10.41	-14.49	1	5	0	58	352.482	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	10.76	-37.79	2	5	1	59	353.49	4	↓ MOL2 SDF SMILES Flexibase

35502297

Analogs

21886717

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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)	3.60	10.25	-13.9	1	5	0	58	356.445	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.62	-42.15	2	5	1	59	357.453	5	↓ MOL2 SDF SMILES Flexibase

35502299

Analogs

21886717

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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)	3.60	10.25	-13.93	1	5	0	58	356.445	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.62	-42.13	2	5	1	59	357.453	5	↓ MOL2 SDF SMILES Flexibase

35502321

Analogs

21886767
21886714
21886717

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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	10.88	-15.16	1	5	0	58	352.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	11.23	-38.7	2	5	1	59	353.49	5	↓ MOL2 SDF SMILES Flexibase

35502324

Analogs

21886767
21886714
21886717

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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	10.88	-15.13	1	5	0	58	352.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	11.23	-38.7	2	5	1	59	353.49	5	↓ MOL2 SDF SMILES Flexibase

35502372

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)	3.46	11.76	-49.22	2	6	1	63	396.559	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	12.11	-83.02	3	6	2	64	397.567	8	↓ MOL2 SDF SMILES Flexibase

35502391

Analogs

21886767
21886714
21886717
21886725
21886719

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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)	3.44	10.2	-15.22	1	5	0	58	338.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	10.56	-38.8	2	5	1	59	339.463	5	↓ MOL2 SDF SMILES Flexibase

35502394

Analogs

21886767
21886714
21886717
21886725
21886719

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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)	3.44	10.2	-15.18	1	5	0	58	338.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	10.56	-38.77	2	5	1	59	339.463	5	↓ MOL2 SDF SMILES Flexibase

35640024

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	11.32	-8.14	1	5	0	58	366.509	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	11.66	-36.29	2	5	1	59	367.517	5	↓ MOL2 SDF SMILES Flexibase

35640026

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	11.27	-8.14	1	5	0	58	366.509	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	11.62	-36.34	2	5	1	59	367.517	5	↓ MOL2 SDF SMILES Flexibase

53548720

Analogs

57825003
57825013

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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)	3.08	8.19	-7.78	1	7	0	95	328.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.45	-35.85	2	7	1	96	329.38	4	↓ MOL2 SDF SMILES Flexibase

58307493

Analogs

25493112

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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	10.61	-6.97	0	3	0	29	267.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	10.96	-29.16	1	3	1	30	268.384	2	↓ MOL2 SDF SMILES Flexibase

58307495

Analogs

25493112

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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	10.79	-6.65	0	3	0	29	267.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	11.15	-28.92	1	3	1	30	268.384	2	↓ MOL2 SDF SMILES Flexibase

58307497

Analogs

25493112

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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	10.79	-7.04	0	3	0	29	267.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	11.15	-29.25	1	3	1	30	268.384	2	↓ MOL2 SDF SMILES Flexibase

65491585

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)	2.83	8.37	-10.17	1	4	0	49	317.82	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	8.69	-32.11	2	4	1	50	318.828	2	↓ MOL2 SDF SMILES Flexibase

65509128

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)	2.98	7.66	-11.25	1	5	0	58	331.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	7.88	-24.75	2	5	1	60	332.399	4	↓ MOL2 SDF SMILES Flexibase

65509129

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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)	2.98	7.67	-11.12	1	5	0	58	331.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	7.85	-24.78	2	5	1	60	332.399	4	↓ MOL2 SDF SMILES Flexibase

65551902

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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	8.37	-15.57	2	5	0	72	344.846	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.69	-38.05	3	5	1	73	345.854	3	↓ MOL2 SDF SMILES Flexibase

66124569

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)	2.25	6.31	-13.14	2	6	0	75	343.406	4	↓ MOL2 SDF SMILES Flexibase

69977793

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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)	2.29	6.21	-15.63	1	6	0	75	346.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.57	-40.57	2	6	1	76	347.464	5	↓ MOL2 SDF SMILES Flexibase

69977798

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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)	2.29	6.2	-17.84	1	6	0	75	346.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	6.56	-40.52	2	6	1	76	347.464	5	↓ MOL2 SDF SMILES Flexibase

67726308

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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)	2.54	6.12	-8.15	1	5	0	58	299.374	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.5	-32.28	2	5	1	60	300.382	3	↓ MOL2 SDF SMILES Flexibase

67726309

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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)	2.54	6.13	-8.21	1	5	0	58	299.374	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.5	-32.29	2	5	1	60	300.382	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18355
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 = 18355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18355&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": "18355"        

    });
</script>

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