ZINC 12

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ZINC Item

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71518304

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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	3.16	-40.23	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase

71518305

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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)	1.82	3.29	-38.52	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase

71518306

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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	3.3	-38.47	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase

71518307

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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	3.15	-40.25	3	2	1	37	212.338	2	↓ MOL2 SDF SMILES Flexibase

36159333

Analogs

54592787
54593520
54593522
54593524
54593526

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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)	3.03	6.42	-41.92	2	1	1	17	216.757	2	↓ MOL2 SDF SMILES Flexibase

36159336

Analogs

54592787
54593520
54593522
54593524
54593526

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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)	3.03	6.45	-42.7	2	1	1	17	216.757	2	↓ MOL2 SDF SMILES Flexibase

36162534

Analogs

36162537
36162540
36162544

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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)	2.03	3.18	-41.37	3	2	1	37	232.756	2	↓ MOL2 SDF SMILES Flexibase

36162537

Analogs

36162540
36162544
36162534

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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)	2.03	3.36	-42.02	3	2	1	37	232.756	2	↓ MOL2 SDF SMILES Flexibase

36162540

Analogs

36162544
36162534
36162537

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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)	2.03	3.34	-42.05	3	2	1	37	232.756	2	↓ MOL2 SDF SMILES Flexibase

36162544

Analogs

36162534
36162537
36162540

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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)	2.03	3.18	-41.42	3	2	1	37	232.756	2	↓ MOL2 SDF SMILES Flexibase

62851503

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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)	1.91	6.54	-54.07	2	3	0	57	304.209	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.23	-44.71	1	3	-1	52	303.201	3	↓ MOL2 SDF SMILES Flexibase

62851504

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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)	1.91	6.7	-40.71	2	3	0	57	304.209	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.27	-36.91	1	3	-1	52	303.201	3	↓ MOL2 SDF SMILES Flexibase

62851513

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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)	1.91	6.15	-49.5	2	3	0	57	304.209	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.04	-43.84	1	3	-1	52	303.201	3	↓ MOL2 SDF SMILES Flexibase

62851514

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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)	1.91	6.53	-37.87	2	3	0	57	304.209	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5	-37.39	1	3	-1	52	303.201	3	↓ MOL2 SDF SMILES Flexibase

62851577

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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)	1.17	5.93	-56.78	2	3	0	57	225.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.62	-45.54	1	3	-1	52	224.305	3	↓ MOL2 SDF SMILES Flexibase

62851578

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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)	1.17	6.09	-40.43	2	3	0	57	225.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.66	-40.23	1	3	-1	52	224.305	3	↓ MOL2 SDF SMILES Flexibase

62851579

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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	6.66	-57.08	2	3	0	57	304.209	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.34	-42.25	1	3	-1	52	303.201	3	↓ MOL2 SDF SMILES Flexibase

62851580

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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	6.81	-39.25	2	3	0	57	304.209	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.39	-38.52	1	3	-1	52	303.201	3	↓ MOL2 SDF SMILES Flexibase

62851581

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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)	1.97	6.56	-57.11	2	3	0	57	259.758	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.24	-42.19	1	3	-1	52	258.75	3	↓ MOL2 SDF SMILES Flexibase

62851582

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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)	1.97	6.71	-39.22	2	3	0	57	259.758	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.28	-38.43	1	3	-1	52	258.75	3	↓ MOL2 SDF SMILES Flexibase

62851585

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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)	1.96	7.55	-56.97	2	3	0	57	253.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	6.23	-46.39	1	3	-1	52	252.359	4	↓ MOL2 SDF SMILES Flexibase

62851586

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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)	1.96	7.72	-40.73	2	3	0	57	253.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	6.28	-41.18	1	3	-1	52	252.359	4	↓ MOL2 SDF SMILES Flexibase

69975028

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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)	3.02	7.42	-39.92	2	1	1	17	210.366	3	↓ MOL2 SDF SMILES Flexibase

69975031

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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)	3.02	7.43	-40.53	2	1	1	17	210.366	3	↓ MOL2 SDF SMILES Flexibase

69975086

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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)	2.96	6.42	-41.5	2	1	1	17	261.208	2	↓ MOL2 SDF SMILES Flexibase

69975089

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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)	2.96	6.44	-41.55	2	1	1	17	261.208	2	↓ MOL2 SDF SMILES Flexibase

69975113

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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)	2.96	6.19	-40.18	2	1	1	17	261.208	2	↓ MOL2 SDF SMILES Flexibase

69975117

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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)	2.96	6.38	-39.41	2	1	1	17	261.208	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28664
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 = 28664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28664&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": "28664"        

    });
</script>

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