ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37068245

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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)	3.70	4.31	-4.86	2	4	0	57	262.353	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	5.29	-24.55	3	4	1	59	263.361	5	↓ MOL2 SDF SMILES Flexibase

37068989

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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)	3.48	4.99	-4.53	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	5.98	-25.39	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37069015

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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)	4.45	5.7	-4.36	2	4	0	57	290.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	6.69	-25.2	3	4	1	59	291.415	6	↓ MOL2 SDF SMILES Flexibase

37069017

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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)	4.45	5.61	-4.65	2	4	0	57	290.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	6.59	-24.7	3	4	1	59	291.415	6	↓ MOL2 SDF SMILES Flexibase

37069019

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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)	4.45	5.61	-4.64	2	4	0	57	290.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	6.59	-24.69	3	4	1	59	291.415	6	↓ MOL2 SDF SMILES Flexibase

37069022

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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)	4.45	5.7	-4.35	2	4	0	57	290.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	6.69	-25.2	3	4	1	59	291.415	6	↓ MOL2 SDF SMILES Flexibase

37069103

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)	3.95	5.04	-4.44	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	6.04	-25.09	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37069106

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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)	3.95	4.96	-4.69	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	5.95	-24.54	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37069108

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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)	3.95	4.96	-4.67	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	5.95	-24.49	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37069111

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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)	3.95	5.04	-4.46	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	6.03	-25.08	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37077580

Analogs

19397191
19397196
19391089

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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)	3.71	4.92	-4.78	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	5.9	-24.83	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37077582

Analogs

19397191
19397196
19391089

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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)	3.71	5	-4.47	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	5.99	-25.43	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37077584

Analogs

19397191
19397196
19391089

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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)	3.71	5	-4.48	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	5.99	-25.42	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

37077585

Analogs

19397191
19397196
19391089

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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)	3.71	4.92	-4.76	2	4	0	57	276.38	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	5.91	-24.81	3	4	1	59	277.388	5	↓ MOL2 SDF SMILES Flexibase

70322185

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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)	2.94	3.31	-5.55	2	5	0	67	292.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	4.29	-27.69	3	5	1	68	293.387	6	↓ MOL2 SDF SMILES Flexibase

70322186

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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)	2.94	3.4	-5.04	2	5	0	67	292.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	4.39	-27.79	3	5	1	68	293.387	6	↓ MOL2 SDF SMILES Flexibase

70322187

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)	2.94	3.46	-6.57	2	5	0	67	292.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	4.45	-23.36	3	5	1	68	293.387	6	↓ MOL2 SDF SMILES Flexibase

70322188

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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)	2.94	3.31	-5.55	2	5	0	67	292.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	4.3	-27.66	3	5	1	68	293.387	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 131572
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 = 131572 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=131572&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": "131572"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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