ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36330033

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	9.71	-14.24	2	5	0	67	395.528	9	↓ MOL2 SDF SMILES Flexibase

36330034

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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	9.32	-11.41	2	5	0	67	395.528	9	↓ MOL2 SDF SMILES Flexibase

36333366

Analogs

31487631

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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)	4.04	9.75	-13	2	6	0	76	437.565	11	↓ MOL2 SDF SMILES Flexibase

36333368

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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)	4.17	10.08	-11.97	2	4	0	58	365.502	7	↓ MOL2 SDF SMILES Flexibase

36333370

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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)	4.17	9.69	-9.36	2	4	0	58	365.502	7	↓ MOL2 SDF SMILES Flexibase

36333372

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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)	3.50	9.82	-15.95	2	5	0	82	376.485	7	↓ MOL2 SDF SMILES Flexibase

36333374

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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)	3.50	9.43	-12.58	2	5	0	82	376.485	7	↓ MOL2 SDF SMILES Flexibase

36333376

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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)	3.20	8.01	-16.9	2	7	0	85	441.553	10	↓ MOL2 SDF SMILES Flexibase

36333378

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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)	3.20	7.62	-13.95	2	7	0	85	441.553	10	↓ MOL2 SDF SMILES Flexibase

36338976

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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)	4.18	9.65	-12.95	2	5	0	67	395.528	9	↓ MOL2 SDF SMILES Flexibase

36338977

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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)	4.18	9.26	-10.37	2	5	0	67	395.528	9	↓ MOL2 SDF SMILES Flexibase

13282145

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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)	3.38	6.77	-11.11	2	5	0	67	321.38	5	↓ MOL2 SDF SMILES Flexibase

57995782

Analogs

25057913
25073236
40191550
40191551
40191553

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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)	2.86	8.28	-15.17	1	6	0	65	365.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	8.77	-36.65	2	6	1	67	366.441	7	↓ MOL2 SDF SMILES Flexibase

57995812

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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	9.67	-20.46	1	7	0	93	350.378	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	10.16	-41.57	2	7	1	94	351.386	6	↓ MOL2 SDF SMILES Flexibase

57995814

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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)	3.14	9.76	-17.24	1	7	0	93	350.378	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	10.25	-41.14	2	7	1	94	351.386	6	↓ MOL2 SDF SMILES Flexibase

57995825

Analogs

25057913
40192145
40192212
40192215
40192235

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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)	2.85	8.42	-15.99	1	6	0	65	365.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	8.91	-36.71	2	6	1	67	366.441	7	↓ MOL2 SDF SMILES Flexibase

55037546

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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)	3.81	7.34	-11.11	2	5	0	67	355.825	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	7.81	-34.26	3	5	1	68	356.833	5	↓ MOL2 SDF SMILES Flexibase

55037547

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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)	3.81	7.34	-11.12	2	5	0	67	355.825	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	7.8	-34.23	3	5	1	68	356.833	5	↓ MOL2 SDF SMILES Flexibase

55037548

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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)	3.21	8.16	-9.4	2	4	0	58	305.381	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.64	-32.22	3	4	1	59	306.389	4	↓ MOL2 SDF SMILES Flexibase

67067240

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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)	3.37	8.22	-9.87	2	4	0	58	323.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	8.7	-33.97	3	4	1	59	324.379	4	↓ MOL2 SDF SMILES Flexibase

67514993

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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	8.76	-9.5	1	4	0	49	309.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.59	-36.12	2	4	1	50	310.352	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88076
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 = 88076 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88076&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": "88076"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results