ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

51481545

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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)	1.14	5.16	-40.95	2	5	1	55	251.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.71	-6.73	1	5	0	50	250.346	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	5.26	-95.01	3	5	2	56	252.362	5	↓ MOL2 SDF SMILES Flexibase

51481547

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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)	1.14	5.12	-40.77	2	5	1	55	251.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.67	-8.9	1	5	0	50	250.346	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	5.36	-90.87	3	5	2	56	252.362	5	↓ MOL2 SDF SMILES Flexibase

51481551

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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	6.02	-40.15	2	5	1	55	265.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.64	-6.53	1	5	0	50	264.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	6.12	-95.27	3	5	2	56	266.389	6	↓ MOL2 SDF SMILES Flexibase

51481554

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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	5.98	-39.89	2	5	1	55	265.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.6	-8.78	1	5	0	50	264.373	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	6.22	-91.15	3	5	2	56	266.389	6	↓ MOL2 SDF SMILES Flexibase

51481556

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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)	2.02	6.77	-40.88	2	5	1	55	279.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.4	-6.34	1	5	0	50	278.4	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	6.87	-97.16	3	5	2	56	280.416	7	↓ MOL2 SDF SMILES Flexibase

51481559

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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)	2.02	6.73	-40.54	2	5	1	55	279.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.37	-8.6	1	5	0	50	278.4	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	6.98	-92.88	3	5	2	56	280.416	7	↓ MOL2 SDF SMILES Flexibase

52831256

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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	3.25	-8.73	1	4	0	47	193.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.41	-32.15	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.43	-28.72	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase

52831258

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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	3.3	-8.83	1	4	0	47	193.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.46	-32.1	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.48	-28.67	2	4	1	48	194.258	3	↓ MOL2 SDF SMILES Flexibase

48946609

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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)	1.44	4.33	-26.87	3	5	1	66	265.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.26	-8.36	2	5	0	64	264.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.38	-22.56	3	5	1	66	265.381	4	↓ MOL2 SDF SMILES Flexibase

48946610

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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)	1.44	4.52	-25.51	3	5	1	66	265.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.49	-9.18	2	5	0	64	264.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.68	-21.55	3	5	1	66	265.381	4	↓ MOL2 SDF SMILES Flexibase

48950319

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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)	2.05	5.69	-14.01	2	5	0	64	294.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.86	-33.15	3	5	1	66	295.432	4	↓ MOL2 SDF SMILES Flexibase

48950321

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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)	2.05	5.77	-13.65	2	5	0	64	294.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	6.02	-30.21	3	5	1	66	295.432	4	↓ MOL2 SDF SMILES Flexibase

42465345

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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)	0.92	2.86	-10.06	1	5	0	58	237.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	2.97	-24.72	2	5	1	60	238.311	4	↓ MOL2 SDF SMILES Flexibase

42465347

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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)	0.92	2.78	-7.79	1	5	0	58	237.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	2.9	-25.96	2	5	1	60	238.311	4	↓ MOL2 SDF SMILES Flexibase

42465405

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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)	2.16	6.63	-10.11	0	4	0	38	255.749	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	6.74	-27.68	1	4	1	40	256.757	4	↓ MOL2 SDF SMILES Flexibase

42465407

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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)	2.16	6.56	-7.95	0	4	0	38	255.749	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	6.67	-28.94	1	4	1	40	256.757	4	↓ MOL2 SDF SMILES Flexibase

42466472

Analogs

69652822
69652823
69652825
11850595

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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)	1.15	5.98	-57.19	0	6	-1	78	250.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	6.07	-40.35	1	6	0	80	251.286	4	↓ MOL2 SDF SMILES Flexibase

42466474

Analogs

69652822
69652823
69652825
11850595

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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)	1.15	5.89	-52.09	0	6	-1	78	250.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	6	-38.57	1	6	0	80	251.286	4	↓ MOL2 SDF SMILES Flexibase

42466984

Analogs

1325968
1325970

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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)	2.53	5.86	-9.45	0	4	0	38	241.722	3	↓ MOL2 SDF SMILES Flexibase

42466986

Analogs

1325968
1325970

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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)	2.53	5.79	-7.01	0	4	0	38	241.722	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18838
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 = 18838 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18838&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": "18838"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results