ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12539403

Analogs

12539405
12630157
12630159
54426189
9378164

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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)	1.70	6.01	-43.46	5	8	1	109	352.374	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	5.51	-19.69	4	8	0	107	351.366	1	↓ MOL2 SDF SMILES Flexibase

12539405

Analogs

12630157
12630159
54426189
12506441
12539403

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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)	1.70	6.03	-44.87	5	8	1	109	352.374	1	↓ MOL2 SDF SMILES Flexibase

12539407

Analogs

12539408
9156261
9156262

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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)	1.42	5.15	-40.19	6	9	1	129	368.373	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.18	-47.78	5	9	0	132	367.365	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.68	-50.58	4	9	-1	130	366.357	1	↓ MOL2 SDF SMILES Flexibase

12539408

Analogs

12539407
9156261
9156262

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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)	1.42	4.14	-47.96	6	9	1	129	368.373	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	5.06	-50.84	5	9	0	132	367.365	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.55	-53.44	4	9	-1	130	366.357	1	↓ MOL2 SDF SMILES Flexibase

54426189

Analogs

12506441
12539403

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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)	2.98	9.73	-43.03	4	8	1	98	394.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	9.22	-19.36	3	8	0	96	393.447	3	↓ MOL2 SDF SMILES Flexibase

54426220

Analogs

12630167
12630169

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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	9.08	-41.76	4	8	1	98	380.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.58	-18.25	3	8	0	96	379.42	3	↓ MOL2 SDF SMILES Flexibase

54681331

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)	1.01	6.14	-23.53	3	9	0	112	343.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.63	-50.1	4	9	1	114	344.38	1	↓ MOL2 SDF SMILES Flexibase

54681335

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)	1.01	5.93	-26.61	3	9	0	112	343.372	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.43	-45.18	4	9	1	114	344.38	1	↓ MOL2 SDF SMILES Flexibase

57944855

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)	1.44	8.27	-40.06	4	8	1	101	326.336	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	7.77	-19.6	3	8	0	100	325.328	1	↓ MOL2 SDF SMILES Flexibase

57944878

Analogs

9835538
9835539

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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)	2.57	9.31	-39.57	4	8	1	98	380.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.81	-18.15	3	8	0	96	379.42	3	↓ MOL2 SDF SMILES Flexibase

57944880

Analogs

9835538
9835539

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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)	2.57	9.35	-39.59	4	8	1	98	380.428	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.84	-18.55	3	8	0	96	379.42	3	↓ MOL2 SDF SMILES Flexibase

61385851

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)	2.93	9.85	-38.69	4	8	1	98	394.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	9.39	-18.17	3	8	0	96	393.447	3	↓ MOL2 SDF SMILES Flexibase

61385855

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)	2.88	9.02	-32.91	5	8	1	108	394.455	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	8.54	-22.3	4	8	0	107	393.447	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	9.05	-46.96	5	8	1	109	394.455	3	↓ MOL2 SDF SMILES Flexibase

69058077

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)	1.46	8.81	-39.58	4	7	1	88	300.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	8.31	-18.47	3	7	0	87	299.334	1	↓ MOL2 SDF SMILES Flexibase

69058078

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)	1.46	8.2	-40.77	4	7	1	88	300.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	7.69	-18.5	3	7	0	87	299.334	1	↓ MOL2 SDF SMILES Flexibase

67963374

Analogs

12507680
12507763

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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)	2.99	9.59	-44.5	4	8	1	98	394.455	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	9.08	-20.15	3	8	0	96	393.447	2	↓ MOL2 SDF SMILES Flexibase

67963376

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)	1.64	8.29	-20.82	3	8	0	100	370.438	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	8.79	-43.69	4	8	1	101	371.446	2	↓ MOL2 SDF SMILES Flexibase

67963378

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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)	2.79	9.3	-19.28	3	8	0	100	398.492	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.8	-37.97	4	8	1	101	399.5	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 106439
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 = 106439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=106439&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": "106439"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results