ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35629967

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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)	1.93	10.67	-14.22	0	6	0	73	333.384	8	↓ MOL2 SDF SMILES Flexibase

35629969

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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)	1.93	10.66	-14.04	0	6	0	73	333.384	8	↓ MOL2 SDF SMILES Flexibase

35633024

Analogs

35633026

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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)	3.30	8.72	-8.6	0	3	0	30	312.207	4	↓ MOL2 SDF SMILES Flexibase

35633026

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35633024

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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)	3.30	8.75	-8.58	0	3	0	30	312.207	4	↓ MOL2 SDF SMILES Flexibase

35633093

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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)	1.87	7.47	-11.23	0	6	0	59	306.362	5	↓ MOL2 SDF SMILES Flexibase

2576118

Analogs

39952171

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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)	-1.08	4.51	-45.01	3	6	0	97	278.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	12.77	-44.3	2	9	1	89	433.54	4	↓ MOL2 SDF SMILES Flexibase

2576136

Analogs

2585677
12370155
43982118
158639

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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)	2.83	7.86	-11.83	0	4	0	47	261.321	5	↓ MOL2 SDF SMILES Flexibase

66323402

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)	0.77	4.64	-130.83	5	5	2	74	279.384	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	4.26	-46.6	4	5	1	72	278.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	3.45	-49.46	4	5	1	69	278.376	6	↓ MOL2 SDF SMILES Flexibase

66323403

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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)	1.04	5.4	-119.71	5	5	2	74	293.411	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.02	-47.56	4	5	1	72	292.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	4.2	-48.36	4	5	1	69	292.403	7	↓ MOL2 SDF SMILES Flexibase

66323406

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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)	2.78	7.04	-56.26	3	7	1	84	378.493	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	5.86	-11.35	2	7	0	80	377.485	9	↓ MOL2 SDF SMILES Flexibase

66323407

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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	7.81	-56.75	3	7	1	84	392.52	10	↓ MOL2 SDF SMILES Flexibase

54965462

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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)	2.38	9.25	-46.82	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

54965464

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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)	2.38	9.3	-46.82	0	5	-1	70	290.339	5	↓ MOL2 SDF SMILES Flexibase

54967345

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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)	1.07	4.74	-48.18	3	4	1	57	253.297	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	4.43	-6.45	2	4	0	56	252.289	3	↓ MOL2 SDF SMILES Flexibase

54967347

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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)	1.07	4.83	-47.49	3	4	1	57	253.297	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	4.52	-6.72	2	4	0	56	252.289	3	↓ MOL2 SDF SMILES Flexibase

54967349

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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)	1.07	4.77	-48.13	3	4	1	57	253.297	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	4.45	-7.3	2	4	0	56	252.289	3	↓ MOL2 SDF SMILES Flexibase

65337400

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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)	1.44	4.35	-10.02	2	5	0	79	259.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	4.62	-60.15	3	5	1	81	260.317	3	↓ MOL2 SDF SMILES Flexibase

65734704

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Popular Name: benzyl benzyl

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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)	1.35	5.89	-9.68	1	5	0	67	291.347	5	↓ MOL2 SDF SMILES Flexibase

40442684

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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)	2.42	8.11	-8.3	0	5	0	56	277.32	5	↓ MOL2 SDF SMILES Flexibase

40442685

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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)	2.42	8.11	-8.3	0	5	0	56	277.32	5	↓ MOL2 SDF SMILES Flexibase

40443066

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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)	2.10	7.99	-12.08	0	4	0	47	261.321	4	↓ MOL2 SDF SMILES Flexibase

40443130

Analogs

34826244

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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)	3.51	4.04	-15.75	2	7	0	88	350.415	6	↓ MOL2 SDF SMILES Flexibase

38580666

Analogs

38580667

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Popular Name: benzyl benzyl

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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)	1.87	8.14	-10.84	0	6	0	59	306.362	5	↓ MOL2 SDF SMILES Flexibase

38580667

Analogs

38580666

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Popular Name: benzyl benzyl

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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)	1.87	7.44	-8.58	0	6	0	59	306.362	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19516
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 = 19516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19516&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": "19516"        

    });
</script>

ZINC 12

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