ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69945385

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)	2.39	7.86	-111.38	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.5	-29.49	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.82	-38.24	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

69945386

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)	2.39	7.86	-111.42	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.5	-29.33	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.82	-38.27	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

69945858

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)	3.07	8.16	-110.07	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	6.99	-29.82	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.14	-36.53	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

69945859

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)	3.07	8.17	-110.21	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	6.99	-29.56	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.13	-36.57	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

40767380

Analogs

40767382
40767707
40767709

Draw Identity 99% 90% 80% 70%

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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)	2.74	7.88	-111.14	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.78	-36.15	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.69	-31.2	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase

40767382

Analogs

40767707
40767709
40767380

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	2.74	7.97	-110.65	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.89	-35.76	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.81	-31.28	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase

40767707

Analogs

40767709
40767380
40767382

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.70	8.58	-114.13	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.74	-35.19	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.31	-32.51	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase

40767709

Analogs

40767380
40767382
40767707

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.70	8.75	-111.45	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.66	-35.42	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.73	-31.61	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 502901
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 = 502901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=502901&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": "502901"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results