ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20121250

Analogs

52270764
52270767
52270770
52270772

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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)	1.97	6.26	-39.86	2	2	1	29	191.298	4	↓ MOL2 SDF SMILES Flexibase

20121251

Analogs

52270764
52270767
52270770
52270772

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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)	1.97	6.34	-39.88	2	2	1	29	191.298	4	↓ MOL2 SDF SMILES Flexibase

20121252

Analogs

52270764
52270767
52270770
52270772

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Activity (Go SEA)

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)	1.97	6.34	-39.87	2	2	1	29	191.298	4	↓ MOL2 SDF SMILES Flexibase

20121253

Analogs

52270764
52270767
52270770
52270772

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.97	6.26	-39.69	2	2	1	29	191.298	4	↓ MOL2 SDF SMILES Flexibase

68948231

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)	1.52	6.28	-36.63	3	3	1	43	206.313	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.15	-3.82	2	3	0	42	205.305	5	↓ MOL2 SDF SMILES Flexibase

68948258

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)	1.90	7.18	-36.64	2	3	1	29	220.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.05	-4.02	1	3	0	28	219.332	6	↓ MOL2 SDF SMILES Flexibase

68948284

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)	1.28	6.19	-38.17	4	4	1	55	221.328	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.05	-4.8	3	4	0	54	220.32	6	↓ MOL2 SDF SMILES Flexibase

69237046

Analogs

43353739
43353740
43353897
43353898
43353899

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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)	1.62	4.54	-44.92	3	3	1	44	248.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.26	-2.97	2	3	0	42	247.386	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.35	-115.6	4	3	2	45	249.402	7	↓ MOL2 SDF SMILES Flexibase

69237047

Analogs

43353739
43353740
43353897
43353898
43353899

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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)	1.62	4.1	-45.3	3	3	1	44	248.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.82	-2	2	3	0	42	247.386	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.53	-117.36	4	3	2	45	249.402	7	↓ MOL2 SDF SMILES Flexibase

69237048

Analogs

43353739
43353740
43353897
43353898
43353899

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.62	4.5	-44.86	3	3	1	44	248.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.89	-2.27	2	3	0	42	247.386	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.54	-116.45	4	3	2	45	249.402	7	↓ MOL2 SDF SMILES Flexibase

69237049

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)	1.62	4.85	-42.73	3	3	1	44	248.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.55	-2.92	2	3	0	42	247.386	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	6.11	-114.2	4	3	2	45	249.402	7	↓ MOL2 SDF SMILES Flexibase

69237148

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)	1.09	4.05	-44	3	3	1	44	234.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.73	-2.53	2	3	0	42	233.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	5.13	-34.59	3	3	1	43	234.367	6	↓ MOL2 SDF SMILES Flexibase

69237149

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)	1.09	4.1	-48.43	3	3	1	44	234.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.88	-2.94	2	3	0	42	233.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	5.6	-35.23	3	3	1	43	234.367	6	↓ MOL2 SDF SMILES Flexibase

69238187

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)	1.91	7.83	-47.72	1	3	1	41	216.308	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.7	-6.42	0	3	0	40	215.3	5	↓ MOL2 SDF SMILES Flexibase

69238230

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)	1.95	6.82	-44.72	3	3	1	43	250.391	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.68	-9.85	2	3	0	42	249.383	6	↓ MOL2 SDF SMILES Flexibase

69238348

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)	0.54	5.49	-89.71	5	4	2	69	234.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	3.35	-29.54	4	4	1	68	233.339	6	↓ MOL2 SDF SMILES Flexibase

69239734

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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	8.75	-36.31	2	3	1	29	248.394	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.65	-3.44	1	3	0	28	247.386	8	↓ MOL2 SDF SMILES Flexibase

69239744

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)	2.27	7.99	-36.45	2	3	1	29	234.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.89	-3.68	1	3	0	28	233.359	7	↓ MOL2 SDF SMILES Flexibase

69264690

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)	1.73	8.09	-70.11	1	4	0	57	234.299	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	5.95	-53.6	0	4	-1	56	233.291	6	↓ MOL2 SDF SMILES Flexibase

38124935

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)	1.08	2.92	-38.79	3	3	1	50	207.297	5	↓ MOL2 SDF SMILES Flexibase

38124936

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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	2.9	-38.98	3	3	1	50	207.297	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23430
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 = 23430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23430&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": "23430"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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