ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

48630507

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)	-1.12	3.81	-38.68	4	4	1	69	203.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.12	3.47	-6.13	3	4	0	68	202.261	3	↓ MOL2 SDF SMILES Flexibase

48630508

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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)	-1.12	3.81	-38.65	4	4	1	69	203.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.12	3.68	-6.64	3	4	0	68	202.261	3	↓ MOL2 SDF SMILES Flexibase

48630521

Analogs

41161454
41161455

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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	0.96	-42.64	5	5	1	89	219.268	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.60	0.67	-8.42	4	5	0	88	218.26	3	↓ MOL2 SDF SMILES Flexibase

48630522

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41161454
41161455

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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	0.96	-42.63	5	5	1	89	219.268	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.60	0.64	-9.15	4	5	0	88	218.26	3	↓ MOL2 SDF SMILES Flexibase

48630534

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41161458
41161459

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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)	-1.12	3.83	-39.19	4	4	1	69	203.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	3.4	-6.84	3	4	0	68	202.261	3	↓ MOL2 SDF SMILES Flexibase

48630535

Analogs

41161458
41161459

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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)	-1.12	3.89	-39.07	4	4	1	69	203.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	3.89	-7	3	4	0	68	202.261	3	↓ MOL2 SDF SMILES Flexibase

48630623

Analogs

41161446
41161447

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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)	-2.09	-1.12	-46.8	6	6	1	110	235.267	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.09	-1.43	-11.57	5	6	0	108	234.259	3	↓ MOL2 SDF SMILES Flexibase

48630624

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41161446
41161447

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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)	-2.09	-1.12	-45.65	6	6	1	110	235.267	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.09	-1.42	-10.52	5	6	0	108	234.259	3	↓ MOL2 SDF SMILES Flexibase

48630862

Analogs

41161446
41161447

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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)	-1.52	-0.5	-46.56	6	6	1	110	249.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.52	-0.79	-10.05	5	6	0	108	248.286	4	↓ MOL2 SDF SMILES Flexibase

48630863

Analogs

41161446
41161447

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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)	-1.52	-0.5	-45.36	6	6	1	110	249.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.52	-0.81	-10.9	5	6	0	108	248.286	4	↓ MOL2 SDF SMILES Flexibase

48630882

Analogs

41161451
41161452

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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)	-0.55	4.43	-38.45	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	4.09	-5.87	3	4	0	68	216.288	4	↓ MOL2 SDF SMILES Flexibase

48630883

Analogs

41161451
41161452

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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)	-0.55	4.43	-38.31	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.55	4.27	-5.74	3	4	0	68	216.288	4	↓ MOL2 SDF SMILES Flexibase

48630897

Analogs

41161454
41161455

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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)	-1.03	1.57	-42.41	5	5	1	89	233.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.03	1.29	-7.89	4	5	0	88	232.287	4	↓ MOL2 SDF SMILES Flexibase

48630898

Analogs

41161454
41161455

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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)	-1.03	1.58	-42.29	5	5	1	89	233.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.03	1.26	-8.75	4	5	0	88	232.287	4	↓ MOL2 SDF SMILES Flexibase

48630910

Analogs

41161458
41161459

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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)	-0.55	4.45	-39	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	4.02	-6.67	3	4	0	68	216.288	4	↓ MOL2 SDF SMILES Flexibase

48630911

Analogs

41161458
41161459

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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)	-0.55	4.51	-38.96	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	4.51	-6.86	3	4	0	68	216.288	4	↓ MOL2 SDF SMILES Flexibase

52945840

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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)	1.73	7.03	-7.57	3	4	0	68	202.261	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	7.53	-33.4	4	4	1	69	203.269	3	↓ MOL2 SDF SMILES Flexibase

52946069

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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)	2.09	8.47	-41	1	5	-1	82	276.341	6	↓ MOL2 SDF SMILES Flexibase

65492819

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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)	2.74	5.44	-6.14	2	4	0	62	259.353	6	↓ MOL2 SDF SMILES Flexibase

65500245

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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)	1.48	7.56	-15.4	2	5	0	71	318.446	8	↓ MOL2 SDF SMILES Flexibase

42040809

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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)	-2.18	-0.95	-45.73	6	6	1	110	221.24	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.18	-1.27	-11.35	5	6	0	108	220.232	3	↓ MOL2 SDF SMILES Flexibase

42040811

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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)	-2.18	-0.95	-43.69	6	6	1	110	221.24	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.18	-1.28	-11.7	5	6	0	108	220.232	3	↓ MOL2 SDF SMILES Flexibase

42040879

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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)	-1.21	3.97	-39.61	4	4	1	69	189.242	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.21	3.79	-5.54	3	4	0	68	188.234	3	↓ MOL2 SDF SMILES Flexibase

42040882

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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)	-1.21	3.97	-39.65	4	4	1	69	189.242	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.21	3.6	-5.67	3	4	0	68	188.234	3	↓ MOL2 SDF SMILES Flexibase

42040923

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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)	-1.69	1.12	-42.62	5	5	1	89	205.241	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.69	0.79	-9.58	4	5	0	88	204.233	3	↓ MOL2 SDF SMILES Flexibase

42040926

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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)	-1.69	1.12	-42.61	5	5	1	89	205.241	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.69	0.81	-8.99	4	5	0	88	204.233	3	↓ MOL2 SDF SMILES Flexibase

42040964

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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)	-1.21	4.05	-40.24	4	4	1	69	189.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.21	4.04	-6.54	3	4	0	68	188.234	3	↓ MOL2 SDF SMILES Flexibase

42040967

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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)	-1.21	3.98	-39.99	4	4	1	69	189.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.21	3.54	-6.47	3	4	0	68	188.234	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21439
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 = 21439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21439&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": "21439"        

    });
</script>

ZINC 12

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