ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

7450504

Analogs

36671368
36671369
36671370
36671604
36671606

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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)	1.82	-1.58	-52.09	2	5	1	52	265.333	6	↓ MOL2 SDF SMILES Flexibase

7450616

Analogs

7461405
34674228
37049959

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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)	2.59	-0.93	-50.01	2	4	1	42	263.361	5	↓ MOL2 SDF SMILES Flexibase

66151501

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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)	0.16	1.71	-15.07	2	7	0	88	322.361	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	2.98	-52.33	3	7	1	89	323.369	8	↓ MOL2 SDF SMILES Flexibase

66151502

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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)	0.16	1.9	-15.59	2	7	0	88	322.361	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	3.29	-51.41	3	7	1	89	323.369	8	↓ MOL2 SDF SMILES Flexibase

66151503

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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)	0.53	2.64	-14.9	2	7	0	88	336.388	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	3.92	-52.07	3	7	1	89	337.396	9	↓ MOL2 SDF SMILES Flexibase

66151504

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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)	0.53	2.82	-15.44	2	7	0	88	336.388	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.22	-51.15	3	7	1	89	337.396	9	↓ MOL2 SDF SMILES Flexibase

66151505

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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)	1.04	3.44	-14.77	2	7	0	88	350.415	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	4.72	-52.06	3	7	1	89	351.423	10	↓ MOL2 SDF SMILES Flexibase

66151506

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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)	1.04	3.62	-15.31	2	7	0	88	350.415	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.02	-51.17	3	7	1	89	351.423	10	↓ MOL2 SDF SMILES Flexibase

66151507

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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)	0.90	3.35	-14.59	2	7	0	88	350.415	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.62	-51.84	3	7	1	89	351.423	9	↓ MOL2 SDF SMILES Flexibase

66151508

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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)	0.90	3.54	-15.35	2	7	0	88	350.415	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.93	-50.84	3	7	1	89	351.423	9	↓ MOL2 SDF SMILES Flexibase

66151519

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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	4.22	-14.63	2	7	0	88	364.442	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.5	-52.11	3	7	1	89	365.45	11	↓ MOL2 SDF SMILES Flexibase

66151520

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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	4.41	-15.16	2	7	0	88	364.442	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.8	-51.19	3	7	1	89	365.45	11	↓ MOL2 SDF SMILES Flexibase

66151521

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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)	-0.05	1.86	-16.9	2	8	0	97	366.414	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.05	3.15	-54.05	3	8	1	99	367.422	11	↓ MOL2 SDF SMILES Flexibase

66151522

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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)	-0.05	2.05	-16.43	2	8	0	97	366.414	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.05	3.44	-51.1	3	8	1	99	367.422	11	↓ MOL2 SDF SMILES Flexibase

66151523

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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)	1.28	4.08	-14.62	2	7	0	88	364.442	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	5.37	-52.03	3	7	1	89	365.45	10	↓ MOL2 SDF SMILES Flexibase

66151524

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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)	1.28	4.27	-15.19	2	7	0	88	364.442	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	5.67	-51.08	3	7	1	89	365.45	10	↓ MOL2 SDF SMILES Flexibase

66151525

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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)	2.10	5	-14.61	2	7	0	88	378.469	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	6.29	-52.13	3	7	1	89	379.477	12	↓ MOL2 SDF SMILES Flexibase

66151526

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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)	2.10	5.19	-15.12	2	7	0	88	378.469	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	6.58	-51.28	3	7	1	89	379.477	12	↓ MOL2 SDF SMILES Flexibase

66151527

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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)	1.81	4.73	-14.58	2	7	0	88	378.469	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	6.02	-52.09	3	7	1	89	379.477	11	↓ MOL2 SDF SMILES Flexibase

66151528

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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)	1.81	4.92	-15.12	2	7	0	88	378.469	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	6.32	-51.17	3	7	1	89	379.477	11	↓ MOL2 SDF SMILES Flexibase

66151529

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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	4.13	-14.56	2	7	0	88	364.442	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.39	-51.77	3	7	1	89	365.45	10	↓ MOL2 SDF SMILES Flexibase

66151530

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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	4.12	-14.5	2	7	0	88	364.442	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.4	-51.63	3	7	1	89	365.45	10	↓ MOL2 SDF SMILES Flexibase

66151531

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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	4.32	-15.14	2	7	0	88	364.442	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.7	-50.65	3	7	1	89	365.45	10	↓ MOL2 SDF SMILES Flexibase

66151532

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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	4.32	-15.17	2	7	0	88	364.442	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.7	-50.76	3	7	1	89	365.45	10	↓ MOL2 SDF SMILES Flexibase

66151553

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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)	-0.15	2.85	-53.15	3	7	0	103	308.334	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	1.61	-55.73	2	7	-1	102	307.326	7	↓ MOL2 SDF SMILES Flexibase

66151554

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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)	-0.15	3.2	-53.35	3	7	0	103	308.334	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	1.85	-57.5	2	7	-1	102	307.326	7	↓ MOL2 SDF SMILES Flexibase

66151555

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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)	-0.52	-0.78	-55.06	6	8	1	118	323.373	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	-2.08	-17.33	5	8	0	117	322.365	7	↓ MOL2 SDF SMILES Flexibase

66151556

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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)	-0.52	-0.44	-53.56	6	8	1	118	323.373	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	-1.84	-17.93	5	8	0	117	322.365	7	↓ MOL2 SDF SMILES Flexibase

49392291

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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)	2.42	5.21	-49.61	2	4	1	43	269.752	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	2.95	-9.66	1	4	0	42	268.744	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5453
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 = 5453 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5453&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": "5453"        

    });
</script>

ZINC 12

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