ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49628369

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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)	-0.33	1.82	-13.31	2	5	0	75	267.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.33	2.23	-43.95	3	5	1	76	268.296	3	↓ MOL2 SDF SMILES Flexibase

49628370

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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)	-0.06	2.59	-11.15	2	5	0	75	281.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	2.99	-42.05	3	5	1	76	282.323	4	↓ MOL2 SDF SMILES Flexibase

49628422

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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)	0.23	2.9	-11.52	2	5	0	75	281.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	3.1	-43.39	3	5	1	76	282.323	3	↓ MOL2 SDF SMILES Flexibase

49628423

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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)	0.23	2.9	-11.98	2	5	0	75	281.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	3.1	-43.63	3	5	1	76	282.323	3	↓ MOL2 SDF SMILES Flexibase

49628498

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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)	-0.56	3.59	-11.26	1	5	0	66	281.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.56	4.1	-36.32	2	5	1	68	282.323	3	↓ MOL2 SDF SMILES Flexibase

49628982

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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	4.85	-52.09	1	6	-1	95	282.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.10	5.26	-75.94	2	6	0	96	283.287	5	↓ MOL2 SDF SMILES Flexibase

49629366

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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)	-0.89	2.53	-53.26	4	5	1	83	267.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	2.13	-11.03	3	5	0	81	266.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.89	2.94	-91.85	5	5	2	84	268.32	3	↓ MOL2 SDF SMILES Flexibase

49629403

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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)	-0.33	3.61	-52.75	4	5	1	83	281.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	3.2	-9.6	3	5	0	81	280.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.33	3.8	-91.97	5	5	2	84	282.347	3	↓ MOL2 SDF SMILES Flexibase

49629404

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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)	-0.33	3.61	-51.88	4	5	1	83	281.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	3.2	-9.45	3	5	0	81	280.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.33	3.8	-91.27	5	5	2	84	282.347	3	↓ MOL2 SDF SMILES Flexibase

49629444

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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)	-1.12	4.3	-57.43	3	5	1	74	281.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.12	3.89	-9.14	2	5	0	72	280.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.12	4.81	-92.75	4	5	2	75	282.347	3	↓ MOL2 SDF SMILES Flexibase

22996748

Analogs

39549494

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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	-9.99	1	4	0	55	281.237	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	4.38	-43.8	2	4	1	56	282.245	4	↓ MOL2 SDF SMILES Flexibase

55119190

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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)	0.85	4.44	-14.47	1	6	0	76	329.4	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	4.49	-35.01	2	6	1	77	330.408	8	↓ MOL2 SDF SMILES Flexibase

55119192

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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)	0.85	3.91	-15.89	1	6	0	76	329.4	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	3.83	-37.87	2	6	1	77	330.408	8	↓ MOL2 SDF SMILES Flexibase

48967417

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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)	0.34	6.27	-17.24	0	5	0	49	270.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.34	6.69	-39.27	1	5	1	51	271.344	4	↓ MOL2 SDF SMILES Flexibase

67541107

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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)	0.54	5.92	-8.28	0	4	0	46	253.305	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	6.4	-32.7	1	4	1	47	254.313	5	↓ MOL2 SDF SMILES Flexibase

49419802

Analogs

36778476

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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)	-0.99	-0.15	-11.88	3	6	0	98	256.265	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.99	0.26	-45	4	6	1	99	257.273	4	↓ MOL2 SDF SMILES Flexibase

49420049

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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)	-0.43	0.93	-10.33	3	6	0	98	270.292	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	1.13	-44.7	4	6	1	99	271.3	4	↓ MOL2 SDF SMILES Flexibase

49420051

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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)	-0.43	0.93	-10.34	3	6	0	98	270.292	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	1.13	-44.7	4	6	1	99	271.3	4	↓ MOL2 SDF SMILES Flexibase

49423705

Analogs

36778475
36778476

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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	1.63	-10.85	2	6	0	89	270.292	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.21	2.14	-38	3	6	1	90	271.3	4	↓ MOL2 SDF SMILES Flexibase

49423711

Analogs

36778476

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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)	-0.93	0.46	-11.89	3	6	0	98	270.292	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.93	0.84	-41.91	4	6	1	99	271.3	4	↓ MOL2 SDF SMILES Flexibase

39262788

Analogs

36397829

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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)	0.87	1.52	-12.63	1	6	0	73	273.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	1.92	-43.11	2	6	1	75	274.3	5	↓ MOL2 SDF SMILES Flexibase

39262834

Analogs

48693865
55270892
12820579

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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)	2.95	7.39	-11.75	1	4	0	55	315.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	7.79	-42.15	2	4	1	56	316.45	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2784
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 = 2784 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2784&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": "2784"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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