ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37083196

Analogs

43899627
43899630
43899633
43899636
43904320

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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)	1.09	5.34	-41.86	3	3	1	40	261.389	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	5.09	-2.62	2	3	0	38	260.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	6.45	-32.25	3	3	1	40	261.389	2	↓ MOL2 SDF SMILES Flexibase

37083197

Analogs

43899627
43899630
43899633
43899636
43904320

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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)	1.09	4.27	-40.67	3	3	1	40	261.389	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.09	-2.84	2	3	0	38	260.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	6.25	-31.38	3	3	1	40	261.389	2	↓ MOL2 SDF SMILES Flexibase

62952871

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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)	1.21	6.69	-35.98	3	3	1	40	275.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	7.01	-129.9	4	3	2	41	276.424	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.81	-3.12	2	3	0	38	274.408	2	↓ MOL2 SDF SMILES Flexibase

62952872

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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)	1.21	6.32	-36.82	3	3	1	40	275.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.6	-43.72	3	3	1	40	275.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.63	-130.98	4	3	2	41	276.424	2	↓ MOL2 SDF SMILES Flexibase

62952873

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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)	1.21	6.2	-33.92	3	3	1	40	275.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.6	-130.95	4	3	2	41	276.424	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.51	-43.79	3	3	1	40	275.416	2	↓ MOL2 SDF SMILES Flexibase

62952874

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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)	1.21	6.63	-33.71	3	3	1	40	275.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.58	-127.45	4	3	2	41	276.424	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	5.45	-47.29	3	3	1	40	275.416	2	↓ MOL2 SDF SMILES Flexibase

62953024

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)	3.46	7.49	-36.79	2	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.88	-2.75	1	3	0	24	288.435	3	↓ MOL2 SDF SMILES Flexibase

62953025

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)	3.46	6.73	-33.77	2	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.2	-1.95	1	3	0	24	288.435	3	↓ MOL2 SDF SMILES Flexibase

62953026

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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)	3.46	6.93	-36.82	2	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.9	-2.77	1	3	0	24	288.435	3	↓ MOL2 SDF SMILES Flexibase

62953027

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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)	3.46	7.58	-32.86	2	3	1	26	289.443	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	5.36	-2.15	1	3	0	24	288.435	3	↓ MOL2 SDF SMILES Flexibase

62953164

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)	1.54	7.15	-36.69	3	3	1	40	289.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	7.47	-131.58	4	3	2	41	290.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.64	-42.06	3	3	1	40	289.443	3	↓ MOL2 SDF SMILES Flexibase

62953165

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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)	1.54	6.8	-37.46	3	3	1	40	289.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.65	-3.06	2	3	0	38	288.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	7.11	-132.46	4	3	2	41	290.451	3	↓ MOL2 SDF SMILES Flexibase

62953166

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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)	1.54	6.67	-34.47	3	3	1	40	289.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.5	-2.71	2	3	0	38	288.435	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.98	-43.8	3	3	1	40	289.443	3	↓ MOL2 SDF SMILES Flexibase

62953167

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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)	1.54	7.09	-34.25	3	3	1	40	289.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.9	-47.53	3	3	1	40	289.443	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	7.06	-128.22	4	3	2	41	290.451	3	↓ MOL2 SDF SMILES Flexibase

62955611

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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)	2.91	6.31	-35.13	2	3	1	34	276.4	2	↓ MOL2 SDF SMILES Flexibase

62955612

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)	2.91	6.07	-35.51	2	3	1	34	276.4	2	↓ MOL2 SDF SMILES Flexibase

62955613

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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)	2.91	6.06	-35.5	2	3	1	34	276.4	2	↓ MOL2 SDF SMILES Flexibase

62955614

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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)	2.91	6.31	-35.1	2	3	1	34	276.4	2	↓ MOL2 SDF SMILES Flexibase

62955708

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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)	3.24	6.78	-35.69	2	3	1	34	290.427	3	↓ MOL2 SDF SMILES Flexibase

62955709

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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)	3.24	6.54	-36.07	2	3	1	34	290.427	3	↓ MOL2 SDF SMILES Flexibase

62955710

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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)	3.24	6.54	-36.13	2	3	1	34	290.427	3	↓ MOL2 SDF SMILES Flexibase

62955711

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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)	3.24	6.78	-35.68	2	3	1	34	290.427	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139298
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 = 139298 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139298&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": "139298"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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