ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20123039

Analogs

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)	3.05	7.16	-39.21	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	9.41	-29.6	2	3	1	30	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.41	-126.25	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123040

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)	3.05	6.85	-39.27	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	8.07	-32.47	2	3	1	30	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.28	-113.59	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123053

Analogs

21057682
21057686
21057691

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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)	3.52	7.55	-38.83	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	9.93	-120.19	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123054

Analogs

21057682
21057686
21057691

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)	3.52	7.58	-37.43	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	9.97	-118.58	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123055

Analogs

21057682
21057686
21057691

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)	3.52	7.41	-36.7	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	9.65	-121.78	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123056

Analogs

21057682
21057686
21057691

Draw Identity 99% 90% 80% 70%

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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)	3.52	7.53	-38.58	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	9.92	-120.56	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123057

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)	3.28	7.19	-38.77	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.36	-126.68	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123058

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)	3.28	7.35	-38.92	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.59	-125.63	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123059

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)	3.28	7.35	-39.04	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.59	-125.15	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123060

Analogs

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)	3.28	7.28	-39.9	2	3	1	33	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.67	-121.27	3	3	2	34	278.44	5	↓ MOL2 SDF SMILES Flexibase

20123145

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)	3.28	6.73	-38.47	2	3	1	33	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.68	-31.92	2	3	1	30	263.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.99	-124.05	3	3	2	34	264.413	5	↓ MOL2 SDF SMILES Flexibase

20123146

Analogs

Draw Identity 99% 90% 80% 70%

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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)	3.28	6.41	-38.53	2	3	1	33	263.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	9.05	-29.12	2	3	1	30	263.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.87	-111.83	3	3	2	34	264.413	5	↓ MOL2 SDF SMILES Flexibase

37218783

Analogs

43424071
43424072
43424073
43424074
43424075

Draw Identity 99% 90% 80% 70%

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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)	2.74	5.6	-38.3	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.85	-34.3	2	4	1	39	293.431	6	↓ MOL2 SDF SMILES Flexibase

37218784

Analogs

43424071
43424072
43424073
43424074
43424075

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)	2.74	5.48	-34.39	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.81	-30.67	2	4	1	39	293.431	6	↓ MOL2 SDF SMILES Flexibase

37218785

Analogs

43424071
43424072
43424073
43424074
43424075

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)	2.74	5.46	-36.59	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.74	-33.75	2	4	1	39	293.431	6	↓ MOL2 SDF SMILES Flexibase

37218786

Analogs

43424071
43424072
43424073
43424074
43424075

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)	2.74	5.59	-35.51	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.88	-32.72	2	4	1	39	293.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23811
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 = 23811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23811&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": "23811"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results