ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37322082

Analogs

44686541
44686543
44686546
44686548

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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)	3.54	8.06	-36.38	2	2	1	20	271.428	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.55	-107.79	3	2	2	21	272.436	4	↓ MOL2 SDF SMILES Flexibase

37322083

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)	3.54	7.92	-35.73	2	2	1	20	271.428	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.4	-106.23	3	2	2	21	272.436	4	↓ MOL2 SDF SMILES Flexibase

37322084

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)	3.54	7.88	-36.53	2	2	1	20	271.428	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.39	-106.17	3	2	2	21	272.436	4	↓ MOL2 SDF SMILES Flexibase

37322085

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)	3.54	7.91	-37.05	2	2	1	20	271.428	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.41	-108.07	3	2	2	21	272.436	4	↓ MOL2 SDF SMILES Flexibase

37322136

Analogs

44686705
44686709
44686711
44686713

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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)	3.15	6.68	-39.14	2	3	1	29	287.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.16	-110.85	3	3	2	30	288.435	5	↓ MOL2 SDF SMILES Flexibase

37322137

Analogs

44686705
44686709
44686711
44686713

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)	3.15	6.54	-38.48	2	3	1	29	287.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.02	-109.51	3	3	2	30	288.435	5	↓ MOL2 SDF SMILES Flexibase

37322138

Analogs

44686705
44686709
44686711
44686713

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)	3.15	6.51	-39.28	2	3	1	29	287.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.02	-109.04	3	3	2	30	288.435	5	↓ MOL2 SDF SMILES Flexibase

37322139

Analogs

44686705
44686709
44686711
44686713

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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)	3.15	6.52	-39.88	2	3	1	29	287.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.02	-111.14	3	3	2	30	288.435	5	↓ MOL2 SDF SMILES Flexibase

37322140

Analogs

44686724
44686727
44686730
44686732

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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)	3.77	7.9	-40.74	2	2	1	20	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.74	-35.33	2	2	1	16	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.39	-113.37	3	2	2	21	292.854	4	↓ MOL2 SDF SMILES Flexibase

37322141

Analogs

44686724
44686727
44686730
44686732

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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)	3.77	7.76	-39.97	2	2	1	20	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.79	-34.13	2	2	1	16	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.24	-111.88	3	2	2	21	292.854	4	↓ MOL2 SDF SMILES Flexibase

37322142

Analogs

44686724
44686727
44686730
44686732

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)	3.77	7.53	-41.5	2	2	1	20	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	8.98	-35.36	2	2	1	16	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.04	-112.68	3	2	2	21	292.854	4	↓ MOL2 SDF SMILES Flexibase

37322143

Analogs

44686724
44686727
44686730
44686732

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)	3.77	7.55	-41.42	2	2	1	20	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.18	-33.98	2	2	1	16	291.846	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	10.05	-114.64	3	2	2	21	292.854	4	↓ MOL2 SDF SMILES Flexibase

37322296

Analogs

44687252
44687254
44687257
44687260

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)	3.25	7.44	-41.74	2	2	1	20	275.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.93	-114.51	3	2	2	21	276.399	4	↓ MOL2 SDF SMILES Flexibase

37322297

Analogs

44687252
44687254
44687257
44687260

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)	3.25	7.31	-40.97	2	2	1	20	275.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.79	-113.05	3	2	2	21	276.399	4	↓ MOL2 SDF SMILES Flexibase

37322298

Analogs

44687252
44687254
44687257
44687260

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)	3.25	7.08	-42.37	2	2	1	20	275.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.59	-113.67	3	2	2	21	276.399	4	↓ MOL2 SDF SMILES Flexibase

37322299

Analogs

44687252
44687254
44687257
44687260

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)	3.25	7.09	-42.47	2	2	1	20	275.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.6	-115.77	3	2	2	21	276.399	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564902
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 = 564902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564902&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": "564902"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results