ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22771555

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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)	1.14	4.05	-40.09	2	6	1	55	308.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	1.67	-11.36	1	6	0	54	307.394	7	↓ MOL2 SDF SMILES Flexibase

22771614

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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)	2.20	4.68	-38.86	2	5	1	46	312.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	2.3	-9.13	1	5	0	45	311.813	6	↓ MOL2 SDF SMILES Flexibase

22771638

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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)	1.96	4.37	-39.52	2	6	1	55	322.429	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	1.99	-10.08	1	6	0	54	321.421	8	↓ MOL2 SDF SMILES Flexibase

57910739

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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)	2.13	2.24	-13.66	1	6	0	54	357.401	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	4.37	-40.83	2	6	1	55	358.409	9	↓ MOL2 SDF SMILES Flexibase

57911545

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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)	2.89	4.4	-11.59	1	5	0	45	355.429	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	6.53	-39.19	2	5	1	46	356.437	8	↓ MOL2 SDF SMILES Flexibase

57913279

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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)	2.35	3.96	-11.49	1	5	0	45	355.429	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.07	-38.3	2	5	1	46	356.437	8	↓ MOL2 SDF SMILES Flexibase

57913285

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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)	2.35	4.02	-10.48	1	5	0	45	355.429	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.13	-40.68	2	5	1	46	356.437	8	↓ MOL2 SDF SMILES Flexibase

57916150

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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	3.15	-12.76	1	6	0	54	371.428	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	5.29	-40.39	2	6	1	55	372.436	10	↓ MOL2 SDF SMILES Flexibase

57916427

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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)	2.77	3.46	-11.77	1	5	0	45	361.82	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	5.6	-39.74	2	5	1	46	362.828	8	↓ MOL2 SDF SMILES Flexibase

66863418

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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)	1.57	-0.23	-11.09	2	6	0	65	341.839	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	2.12	-37.04	3	6	1	66	342.847	8	↓ MOL2 SDF SMILES Flexibase

65554555

Analogs

44649958

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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)	2.00	7.42	-37.84	1	5	1	37	320.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.06	-10.98	0	5	0	36	319.449	6	↓ MOL2 SDF SMILES Flexibase

65554557

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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)	2.00	7.95	-39.58	1	5	1	37	320.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.58	-11.04	0	5	0	36	319.449	6	↓ MOL2 SDF SMILES Flexibase

69741407

Analogs

44649931

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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)	1.05	-0.69	-11.67	2	6	0	65	325.384	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	1.66	-37.73	3	6	1	66	326.392	8	↓ MOL2 SDF SMILES Flexibase

69772032

Analogs

44649939

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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	-0.24	-10.83	2	6	0	65	341.839	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	2.11	-36.56	3	6	1	66	342.847	8	↓ MOL2 SDF SMILES Flexibase

69773483

Analogs

44650388

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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)	1.03	-0.69	-11.28	2	6	0	65	325.384	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	1.67	-37.17	3	6	1	66	326.392	8	↓ MOL2 SDF SMILES Flexibase

69813298

Analogs

44649931

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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)	1.67	4.06	-37.43	2	6	1	55	340.419	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	1.7	-10.68	1	6	0	54	339.411	9	↓ MOL2 SDF SMILES Flexibase

69969179

Analogs

42898282
42898285

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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)	1.84	4.81	-35.41	2	6	1	55	336.456	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	2.62	-10.61	1	6	0	54	335.448	9	↓ MOL2 SDF SMILES Flexibase

69969182

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42898282
42898285

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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)	1.84	4.47	-33.75	2	6	1	55	336.456	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	2.22	-9.9	1	6	0	54	335.448	9	↓ MOL2 SDF SMILES Flexibase

37816464

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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)	0.81	4.51	-42.82	2	5	1	49	296.366	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	3.15	-13.14	1	5	0	45	295.358	6	↓ MOL2 SDF SMILES Flexibase

37816523

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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)	1.10	5.12	-43.12	2	5	1	49	292.403	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.75	-11.9	1	5	0	45	291.395	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126158
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 = 126158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=126158&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": "126158"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results