ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

71524015

Analogs

41216958
41216960

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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)	3.27	7.79	-40	2	1	1	17	222.377	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.67	-2.91	1	1	0	12	221.369	1	↓ MOL2 SDF SMILES Flexibase

71574965

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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)	2.48	5.55	-41.91	2	3	1	35	254.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	4.43	-5.35	1	3	0	30	253.367	3	↓ MOL2 SDF SMILES Flexibase

71574966

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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)	2.48	5.53	-41.74	2	3	1	35	254.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	4.33	-5.53	1	3	0	30	253.367	3	↓ MOL2 SDF SMILES Flexibase

41216950

Analogs

41216952
19772779
19772780

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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)	2.98	7.5	-39.82	2	1	1	17	208.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.37	-2.38	1	1	0	12	207.342	2	↓ MOL2 SDF SMILES Flexibase

41216952

Analogs

41216950
19772779
19772780

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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)	2.98	7.5	-39.84	2	1	1	17	208.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	6.27	-2.72	1	1	0	12	207.342	2	↓ MOL2 SDF SMILES Flexibase

41216954

Analogs

41216956

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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	7.28	-39.75	2	1	1	17	208.35	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.15	-2.7	1	1	0	12	207.342	1	↓ MOL2 SDF SMILES Flexibase

41216956

Analogs

41216954

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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	7.28	-39.75	2	1	1	17	208.35	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.04	-3	1	1	0	12	207.342	1	↓ MOL2 SDF SMILES Flexibase

41216958

Analogs

41216960
71524015

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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	7.25	-40	2	1	1	17	208.35	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.13	-2.72	1	1	0	12	207.342	1	↓ MOL2 SDF SMILES Flexibase

41216960

Analogs

71524015
41216958

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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	7.31	-40.04	2	1	1	17	208.35	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.13	-2.92	1	1	0	12	207.342	1	↓ MOL2 SDF SMILES Flexibase

41216962

Analogs

41216964
41239131
41239133

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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	7.29	-40.19	2	1	1	17	208.35	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.18	-2.8	1	1	0	12	207.342	1	↓ MOL2 SDF SMILES Flexibase

41216964

Analogs

41239131
41239133
41216962

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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	7.25	-39.96	2	1	1	17	208.35	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.07	-2.84	1	1	0	12	207.342	1	↓ MOL2 SDF SMILES Flexibase

41218913

Analogs

41218915

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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)	2.08	5.51	-39.84	2	2	1	26	210.322	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.4	-4.47	1	2	0	21	209.314	2	↓ MOL2 SDF SMILES Flexibase

41218915

Analogs

41218913

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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)	2.08	5.49	-39.66	2	2	1	26	210.322	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.31	-4.55	1	2	0	21	209.314	2	↓ MOL2 SDF SMILES Flexibase

41239119

Analogs

41239122
41268403
41268407

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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)	3.58	7.99	-39.83	2	1	1	17	222.377	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.86	-2.29	1	1	0	12	221.369	2	↓ MOL2 SDF SMILES Flexibase

41239122

Analogs

41268403
41268407
41239119

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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)	3.58	7.99	-39.85	2	1	1	17	222.377	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.76	-2.62	1	1	0	12	221.369	2	↓ MOL2 SDF SMILES Flexibase

41239125

Analogs

41239128

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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)	3.37	8.28	-39.91	2	1	1	17	222.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.15	-2.32	1	1	0	12	221.369	3	↓ MOL2 SDF SMILES Flexibase

41239128

Analogs

41239125

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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)	3.37	8.28	-39.92	2	1	1	17	222.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.05	-2.57	1	1	0	12	221.369	3	↓ MOL2 SDF SMILES Flexibase

41239131

Analogs

41239133
41216962
41216964

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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)	3.27	7.95	-37.48	2	1	1	17	222.377	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	7.42	-2.5	1	1	0	12	221.369	1	↓ MOL2 SDF SMILES Flexibase

41239133

Analogs

41216962
41216964
41239131

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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)	3.27	7.97	-37.51	2	1	1	17	222.377	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.68	-3.22	1	1	0	12	221.369	1	↓ MOL2 SDF SMILES Flexibase

41243333

Analogs

41243335

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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)	2.50	6.18	-39.62	2	2	1	26	224.349	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.06	-4.34	1	2	0	21	223.341	2	↓ MOL2 SDF SMILES Flexibase

41243335

Analogs

41243333

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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)	2.50	6.16	-39.47	2	2	1	26	224.349	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.97	-4.48	1	2	0	21	223.341	2	↓ MOL2 SDF SMILES Flexibase

41243344

Analogs

41243347

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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)	2.50	6.28	-42.37	2	2	1	26	224.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.14	-3.72	1	2	0	21	223.341	3	↓ MOL2 SDF SMILES Flexibase

41243347

Analogs

41243344

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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)	2.50	6.28	-42.33	2	2	1	26	224.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.05	-4.13	1	2	0	21	223.341	3	↓ MOL2 SDF SMILES Flexibase

41248312

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)	2.22	5.43	-45.74	2	2	1	26	228.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.29	-6.01	1	2	0	21	227.304	2	↓ MOL2 SDF SMILES Flexibase

41248315

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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)	2.22	5.43	-45.76	2	2	1	26	228.312	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.2	-6.19	1	2	0	21	227.304	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29068
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 = 29068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29068&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": "29068"        

    });
</script>

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