ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

50907030

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)	2.53	3.16	-10.14	1	5	0	70	304.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	0.92	-41.18	0	5	-1	73	303.429	4	↓ MOL2 SDF SMILES Flexibase

35623591

Analogs

37856629
37856630
37856631
37859111
37859112

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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)	-0.10	-2.25	-12.1	2	6	0	90	278.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	-4.43	-42.59	1	6	-1	94	277.347	2	↓ MOL2 SDF SMILES Flexibase

35623593

Analogs

37856629
37856630
37856631
37859111
37859112

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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)	-0.10	-2.22	-12.22	2	6	0	90	278.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	-4.36	-43.13	1	6	-1	94	277.347	2	↓ MOL2 SDF SMILES Flexibase

51750602

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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)	1.62	2.34	-9.73	1	5	0	70	290.41	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	0.26	-41.42	0	5	-1	73	289.402	2	↓ MOL2 SDF SMILES Flexibase

51750605

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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)	1.62	2.21	-10.07	1	5	0	70	290.41	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	0.03	-42.78	0	5	-1	73	289.402	2	↓ MOL2 SDF SMILES Flexibase

36753778

Analogs

37856634
37856635
37856638
37856639
37856640

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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)	-0.60	-1.64	-55.85	4	6	1	98	278.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	-3.77	-75.97	3	6	0	101	277.371	2	↓ MOL2 SDF SMILES Flexibase

36968726

Analogs

37859235
37859236

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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)	0.16	1.6	-54.11	1	7	-1	110	305.357	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	-0.57	-98.85	0	7	-2	113	304.349	3	↓ MOL2 SDF SMILES Flexibase

36968728

Analogs

37859235
37859236

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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)	0.16	1.66	-53.89	1	7	-1	110	305.357	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	-0.48	-95.66	0	7	-2	113	304.349	3	↓ MOL2 SDF SMILES Flexibase

62843114

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)	0.40	1.93	-53.8	1	7	-1	110	319.384	3	↓ MOL2 SDF SMILES Flexibase

62845247

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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)	0.74	2.41	-51.71	1	7	-1	110	333.411	4	↓ MOL2 SDF SMILES Flexibase

62873137

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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)	0.40	2.25	-54.02	1	7	-1	110	319.384	3	↓ MOL2 SDF SMILES Flexibase

62873138

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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)	0.40	1.9	-54.56	1	7	-1	110	319.384	3	↓ MOL2 SDF SMILES Flexibase

62873533

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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)	0.74	2.76	-46.69	1	7	-1	110	333.411	4	↓ MOL2 SDF SMILES Flexibase

62873534

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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)	0.74	2.59	-45.63	1	7	-1	110	333.411	4	↓ MOL2 SDF SMILES Flexibase

62960591

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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)	2.03	2.51	-9.92	1	5	0	70	304.437	3	↓ MOL2 SDF SMILES Flexibase

62960596

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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)	2.37	2.98	-9.85	1	5	0	70	318.464	4	↓ MOL2 SDF SMILES Flexibase

70188080

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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)	0.17	-0.26	-53.87	4	6	1	98	306.433	4	↓ MOL2 SDF SMILES Flexibase

70189591

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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)	1.15	1.62	-49.3	3	6	1	87	320.46	5	↓ MOL2 SDF SMILES Flexibase

70192239

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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	1.57	-43.99	3	6	1	87	320.46	5	↓ MOL2 SDF SMILES Flexibase

70192241

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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	1.3	-44.13	3	6	1	87	320.46	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17013
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 = 17013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17013&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": "17013"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results