ZINC 12

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ZINC Item

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36754966

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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)	3.48	7.84	-11.95	1	4	0	55	278.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	6.13	-58.63	0	4	-1	58	277.303	3	↓ MOL2 SDF SMILES Flexibase

36754969

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45957091

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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)	3.52	7.36	-10.35	1	4	0	55	278.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	5.49	-52.24	0	4	-1	58	277.303	3	↓ MOL2 SDF SMILES Flexibase

36754971

Analogs

36755024
36755131
16124821

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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)	3.61	8.12	-10.21	1	3	0	46	266.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	6.26	-53.24	0	3	-1	49	265.267	2	↓ MOL2 SDF SMILES Flexibase

36754973

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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	7.35	-10.79	1	4	0	55	278.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.49	-56.88	0	4	-1	58	277.303	3	↓ MOL2 SDF SMILES Flexibase

36754981

Analogs

16124821

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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)	4.12	8.56	-9.73	1	3	0	46	282.73	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	6.71	-52.35	0	3	-1	49	281.722	2	↓ MOL2 SDF SMILES Flexibase

36754983

Analogs

16492728

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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)	4.25	8.67	-9.75	1	3	0	46	327.181	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	6.81	-52.2	0	3	-1	49	326.173	2	↓ MOL2 SDF SMILES Flexibase

36754990

Analogs

43387581
43388893
43392972
16124821

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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)	4.14	8.57	-9	1	3	0	46	282.73	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	6.7	-48.84	0	3	-1	49	281.722	2	↓ MOL2 SDF SMILES Flexibase

36755000

Analogs

16124821

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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)	3.63	8.12	-9.39	1	3	0	46	266.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	6.25	-48.68	0	3	-1	49	265.267	2	↓ MOL2 SDF SMILES Flexibase

36755011

Analogs

43392972
16124821

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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)	3.89	8.72	-9.49	1	3	0	46	262.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	6.87	-54.41	0	3	-1	49	261.304	2	↓ MOL2 SDF SMILES Flexibase

36755015

Analogs

43387581
43392972
16124821

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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)	3.92	8.73	-9.38	1	3	0	46	262.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.37	6.88	-53.8	0	3	-1	49	261.304	2	↓ MOL2 SDF SMILES Flexibase

36755017

Analogs

16124821

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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)	3.87	9.1	-9.36	1	3	0	46	262.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	6.59	-53.71	0	3	-1	49	261.304	2	↓ MOL2 SDF SMILES Flexibase

36755022

Analogs

36755024
36755131
16124821

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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)	4.01	8.76	-9.6	1	3	0	46	280.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	6.9	-49.83	0	3	-1	49	279.294	2	↓ MOL2 SDF SMILES Flexibase

36755498

Analogs

43808014
16124821

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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)	4.73	8.17	-10.82	1	3	0	46	317.175	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.18	8.2	-54.06	0	3	-1	49	316.167	2	↓ MOL2 SDF SMILES Flexibase

36755500

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)	2.96	5.2	-11.17	2	4	0	66	264.284	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	3.34	-55.15	1	4	-1	69	263.276	2	↓ MOL2 SDF SMILES Flexibase

36755505

Analogs

16124821

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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)	4.10	8.8	-10.89	1	3	0	46	282.73	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	7.44	-54.55	0	3	-1	49	281.722	2	↓ MOL2 SDF SMILES Flexibase

36755512

Analogs

43808014
16124821

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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)	4.75	9.02	-9.44	1	3	0	46	317.175	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	7.16	-48.14	0	3	-1	49	316.167	2	↓ MOL2 SDF SMILES Flexibase

36755514

Analogs

43808014
16124821

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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)	4.73	9.26	-11.4	1	3	0	46	317.175	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.18	7.9	-53.2	0	3	-1	49	316.167	2	↓ MOL2 SDF SMILES Flexibase

36755516

Analogs

16124821

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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)	3.90	9.07	-9.85	1	3	0	46	294.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	7.2	-51.41	0	3	-1	49	293.371	3	↓ MOL2 SDF SMILES Flexibase

36755518

Analogs

43808014
16124821

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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)	4.75	9.31	-9.48	1	3	0	46	317.175	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	7.95	-49.19	0	3	-1	49	316.167	2	↓ MOL2 SDF SMILES Flexibase

36755520

Analogs

16124821

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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)	4.29	9.78	-9.1	1	3	0	46	276.339	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	7.25	-53.58	0	3	-1	49	275.331	2	↓ MOL2 SDF SMILES Flexibase

36755523

Analogs

16492728

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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)	4.23	8.9	-10.83	1	3	0	46	327.181	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	7.72	-53.26	0	3	-1	49	326.173	2	↓ MOL2 SDF SMILES Flexibase

23367082

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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)	3.29	8.05	-48.19	3	5	1	70	370.86	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.16	-67.03	2	5	0	74	369.852	6	↓ MOL2 SDF SMILES Flexibase

62791586

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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)	4.24	8.61	-9.93	1	3	0	46	300.72	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	6.75	-48.08	0	3	-1	49	299.712	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110781
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 = 110781 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110781&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": "110781"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was