ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40236377

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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)	1.92	6.21	-48.03	3	2	1	37	311.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.89	-5.71	2	2	0	35	310.216	2	↓ MOL2 SDF SMILES Flexibase

40236379

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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)	1.92	6.01	-52.12	3	2	1	37	311.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.7	-5.47	2	2	0	35	310.216	2	↓ MOL2 SDF SMILES Flexibase

40236381

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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)	1.92	6.01	-52.12	3	2	1	37	311.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.7	-4.22	2	2	0	35	310.216	2	↓ MOL2 SDF SMILES Flexibase

40236383

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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)	1.92	6.22	-48.06	3	2	1	37	311.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.93	-4.97	2	2	0	35	310.216	2	↓ MOL2 SDF SMILES Flexibase

40236772

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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)	4.17	7.97	-42.61	2	2	1	26	325.251	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	7.04	-5	1	2	0	21	324.243	3	↓ MOL2 SDF SMILES Flexibase

40236774

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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)	4.17	7.68	-43.91	2	2	1	26	325.251	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	6.46	-5.41	1	2	0	21	324.243	3	↓ MOL2 SDF SMILES Flexibase

40236776

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)	4.17	7.68	-44.58	2	2	1	26	325.251	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	6.59	-3.96	1	2	0	21	324.243	3	↓ MOL2 SDF SMILES Flexibase

40236778

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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)	4.17	7.96	-42.75	2	2	1	26	325.251	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	6.63	-6.2	1	2	0	21	324.243	3	↓ MOL2 SDF SMILES Flexibase

40237074

Analogs

40237265
40237267
40237269
40237271

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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)	4.55	8.81	-41.25	2	2	1	26	339.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	7.97	-4.84	1	2	0	21	338.27	4	↓ MOL2 SDF SMILES Flexibase

40237076

Analogs

40237265
40237267
40237269
40237271

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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)	4.55	8.52	-42.64	2	2	1	26	339.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	7.39	-5.16	1	2	0	21	338.27	4	↓ MOL2 SDF SMILES Flexibase

40237078

Analogs

40237265
40237267
40237269
40237271

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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)	4.55	8.53	-43.18	2	2	1	26	339.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	7.51	-3.76	1	2	0	21	338.27	4	↓ MOL2 SDF SMILES Flexibase

40237079

Analogs

40237265
40237267
40237269
40237271

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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)	4.55	8.79	-41.22	2	2	1	26	339.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	7.57	-6.08	1	2	0	21	338.27	4	↓ MOL2 SDF SMILES Flexibase

40237265

Analogs

40237267
40237269
40237271
40237074
40237076

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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)	5.05	9.56	-41.8	2	2	1	26	353.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	8.63	-4.8	1	2	0	21	352.297	5	↓ MOL2 SDF SMILES Flexibase

40237267

Analogs

40237269
40237271
40237265
40237074
40237076

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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)	5.05	9.28	-43.92	2	2	1	26	353.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	8.04	-6.04	1	2	0	21	352.297	5	↓ MOL2 SDF SMILES Flexibase

40237269

Analogs

40237271
40237265
40237267
40237074
40237076

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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)	5.05	9.28	-43.89	2	2	1	26	353.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	8.08	-4.92	1	2	0	21	352.297	5	↓ MOL2 SDF SMILES Flexibase

40237271

Analogs

40237265
40237267
40237269
40237074
40237076

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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)	5.05	9.55	-41.94	2	2	1	26	353.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	8.35	-5.61	1	2	0	21	352.297	5	↓ MOL2 SDF SMILES Flexibase

35498164

Analogs

35498169
35498171
35498173

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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)	4.04	7.86	-42.45	2	2	1	26	280.8	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	6.94	-4.98	1	2	0	21	279.792	3	↓ MOL2 SDF SMILES Flexibase

35498169

Analogs

35498171
35498173
35498164

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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)	4.04	7.58	-43.82	2	2	1	26	280.8	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	6.35	-5.3	1	2	0	21	279.792	3	↓ MOL2 SDF SMILES Flexibase

35498171

Analogs

35498173
35498164
35498169

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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)	4.04	7.57	-44.48	2	2	1	26	280.8	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	6.49	-4.02	1	2	0	21	279.792	3	↓ MOL2 SDF SMILES Flexibase

35498173

Analogs

35498164
35498169
35498171

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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)	4.04	7.85	-42.62	2	2	1	26	280.8	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	6.53	-6.15	1	2	0	21	279.792	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13345
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 = 13345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13345&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": "13345"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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