ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37084181

Analogs

19486870
35765624
35765626

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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)	1.92	5.32	-105.93	4	3	2	35	255.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.44	-34.8	3	3	1	34	254.442	5	↓ MOL2 SDF SMILES Flexibase

37084182

Analogs

19486870
35765624
35765626

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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)	1.41	4.03	-27.35	3	3	1	34	240.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	3.7	-34.15	3	3	1	34	240.415	4	↓ MOL2 SDF SMILES Flexibase

37084189

Analogs

19486870
35765624
35765626

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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)	1.71	4.15	-29.19	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.23	-32.67	3	3	1	34	254.442	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	4.53	-120.18	4	3	2	35	255.45	4	↓ MOL2 SDF SMILES Flexibase

37084197

Analogs

19486870
35765624
35765626

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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	3.22	-27.42	3	3	1	34	226.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	3.04	-35.45	3	3	1	34	226.388	3	↓ MOL2 SDF SMILES Flexibase

37092861

Analogs

19636826
19782345

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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)	1.57	4.43	-30.88	2	2	1	16	183.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.59	-37.58	2	2	1	20	183.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	5.78	-98.99	3	2	2	21	184.327	2	↓ MOL2 SDF SMILES Flexibase

54824401

Analogs

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Popular Name: ethyl ethyl

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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	6.51	-49.51	2	5	1	70	266.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.35	-11.24	1	5	0	65	265.357	4	↓ MOL2 SDF SMILES Flexibase

54824402

Analogs

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Popular Name: ethyl ethyl

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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	6.3	-57.87	2	5	1	70	266.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.28	-12.41	1	5	0	65	265.357	4	↓ MOL2 SDF SMILES Flexibase

54824403

Analogs

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Popular Name: ethyl ethyl

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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	6.37	-59.6	2	5	1	70	266.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.32	-10.37	1	5	0	65	265.357	4	↓ MOL2 SDF SMILES Flexibase

54824404

Analogs

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Popular Name: ethyl ethyl

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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	6.5	-50.65	2	5	1	70	266.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.55	-11.84	1	5	0	65	265.357	4	↓ MOL2 SDF SMILES Flexibase

54824961

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)	1.57	5.64	-36.52	2	3	1	40	208.329	2	↓ MOL2 SDF SMILES Flexibase

54824962

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)	1.57	5.43	-39.33	2	3	1	40	208.329	2	↓ MOL2 SDF SMILES Flexibase

54824963

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)	1.57	5.45	-38.1	2	3	1	40	208.329	2	↓ MOL2 SDF SMILES Flexibase

54824964

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)	1.57	5.79	-38.08	2	3	1	40	208.329	2	↓ MOL2 SDF SMILES Flexibase

54825405

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)	0.94	3.33	-52.86	2	5	1	78	272.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	2.18	-12.45	1	5	0	73	271.386	3	↓ MOL2 SDF SMILES Flexibase

54825406

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)	0.94	3.12	-61.28	2	5	1	78	272.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	2.1	-13.84	1	5	0	73	271.386	3	↓ MOL2 SDF SMILES Flexibase

54825407

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)	0.94	3.21	-59.59	2	5	1	78	272.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	2.17	-13.37	1	5	0	73	271.386	3	↓ MOL2 SDF SMILES Flexibase

54825408

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)	0.94	3.34	-50.99	2	5	1	78	272.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	2.39	-16.76	1	5	0	73	271.386	3	↓ MOL2 SDF SMILES Flexibase

54827099

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)	2.45	7.04	-36.32	2	3	1	40	236.383	4	↓ MOL2 SDF SMILES Flexibase

54827101

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)	2.45	6.83	-39.14	2	3	1	40	236.383	4	↓ MOL2 SDF SMILES Flexibase

54827102

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)	2.45	6.99	-37.3	2	3	1	40	236.383	4	↓ MOL2 SDF SMILES Flexibase

54827103

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)	2.45	7.19	-37.98	2	3	1	40	236.383	4	↓ MOL2 SDF SMILES Flexibase

37186829

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)	0.83	4.49	-40.02	2	4	1	40	254.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	6.69	-105.29	3	4	2	41	255.406	4	↓ MOL2 SDF SMILES Flexibase

37186883

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)	2.08	5.33	-36.97	2	2	1	20	207.341	3	↓ MOL2 SDF SMILES Flexibase

37186884

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)	3.59	6.84	-35.13	2	2	1	20	237.411	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	9.1	-102.17	3	2	2	21	238.419	4	↓ MOL2 SDF SMILES Flexibase

37186895

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)	1.19	2.75	-46.55	4	4	1	63	212.317	2	↓ MOL2 SDF SMILES Flexibase

37186914

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)	2.84	5.29	-38.44	2	2	1	20	251.316	4	↓ MOL2 SDF SMILES Flexibase

37490212

Analogs

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Popular Name: ethyl ethyl

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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)	1.22	3.25	-41.33	3	5	1	66	257.354	4	↓ MOL2 SDF SMILES Flexibase

37490213

Analogs

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Popular Name: ethyl ethyl

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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)	1.22	2.78	-46.38	3	5	1	66	257.354	4	↓ MOL2 SDF SMILES Flexibase

37490214

Analogs

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Popular Name: ethyl ethyl

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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)	1.22	2.79	-46.47	3	5	1	66	257.354	4	↓ MOL2 SDF SMILES Flexibase

37490215

Analogs

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Popular Name: ethyl ethyl

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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)	1.22	3.17	-42.01	3	5	1	66	257.354	4	↓ MOL2 SDF SMILES Flexibase

38122779

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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	3.29	-34.62	3	3	1	37	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	1.96	-34.26	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	4.2	-101.51	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139771
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 = 139771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139771&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": "139771"        

    });
</script>

ZINC 12

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