ZINC 12

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ZINC Item

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37079676

Analogs

37870381
37870382
20932303
20932309

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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)	2.18	6.56	-130.87	4	4	2	51	357.292	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	4.48	-49.13	3	4	1	49	356.284	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.93	-33.79	3	4	1	49	356.284	5	↓ MOL2 SDF SMILES Flexibase

37079677

Analogs

37870381
37870382
20932303
20932309

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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)	2.18	6.69	-132.76	4	4	2	51	357.292	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	4.82	-51.85	3	4	1	49	356.284	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.32	-33.78	3	4	1	49	356.284	5	↓ MOL2 SDF SMILES Flexibase

37079682

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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)	2.05	6.44	-131.12	4	4	2	51	312.841	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.37	-49.48	3	4	1	49	311.833	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.81	-34.09	3	4	1	49	311.833	5	↓ MOL2 SDF SMILES Flexibase

37079683

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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)	2.05	6.57	-133.17	4	4	2	51	312.841	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.72	-52.06	3	4	1	49	311.833	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.19	-33.96	3	4	1	49	311.833	5	↓ MOL2 SDF SMILES Flexibase

37080764

Analogs

37870381
37870382
20932303
20932309

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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)	1.81	6.3	-122.49	4	4	2	51	343.265	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	5.97	-38.17	3	4	1	49	342.257	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	4.41	-47.39	3	4	1	49	342.257	4	↓ MOL2 SDF SMILES Flexibase

37080765

Analogs

37870381
37870382
20932303
20932309

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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)	1.81	6.04	-133.42	4	4	2	51	343.265	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	6.74	-34.55	3	4	1	49	342.257	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	4.27	-52.31	3	4	1	49	342.257	4	↓ MOL2 SDF SMILES Flexibase

37080770

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)	1.68	6.19	-122.61	4	4	2	51	298.814	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	4.3	-47.51	3	4	1	49	297.806	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	5.86	-38.49	3	4	1	49	297.806	4	↓ MOL2 SDF SMILES Flexibase

37080771

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)	1.68	5.92	-133.72	4	4	2	51	298.814	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	4.16	-52.45	3	4	1	49	297.806	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.64	-34.81	3	4	1	49	297.806	4	↓ MOL2 SDF SMILES Flexibase

37183480

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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	6.78	-36.22	2	5	0	75	277.32	4	↓ MOL2 SDF SMILES Flexibase

37183481

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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	6.84	-39.74	2	5	0	75	277.32	4	↓ MOL2 SDF SMILES Flexibase

37183555

Analogs

37870381
37870382

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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)	2.00	7.18	-35.01	2	5	0	75	342.189	4	↓ MOL2 SDF SMILES Flexibase

37183557

Analogs

37870381
37870382

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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)	2.00	7.22	-31.29	2	5	0	75	342.189	4	↓ MOL2 SDF SMILES Flexibase

37183565

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)	1.87	7.07	-35.2	2	5	0	75	297.738	4	↓ MOL2 SDF SMILES Flexibase

37183566

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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)	1.87	7.11	-31.49	2	5	0	75	297.738	4	↓ MOL2 SDF SMILES Flexibase

37329963

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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)	2.54	5.83	-8.68	1	4	0	54	323.19	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.82	-50.53	2	4	1	59	324.198	3	↓ MOL2 SDF SMILES Flexibase

37329965

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)	2.54	5.83	-8.83	1	4	0	54	323.19	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.84	-49.74	2	4	1	59	324.198	3	↓ MOL2 SDF SMILES Flexibase

37329967

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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)	2.41	5.72	-8.77	1	4	0	54	278.739	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.71	-50.87	2	4	1	59	279.747	3	↓ MOL2 SDF SMILES Flexibase

37329969

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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)	2.41	5.73	-8.92	1	4	0	54	278.739	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.73	-50.06	2	4	1	59	279.747	3	↓ MOL2 SDF SMILES Flexibase

37598342

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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)	1.02	8.98	-32.86	1	5	0	63	311.765	5	↓ MOL2 SDF SMILES Flexibase

38124127

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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)	1.64	3.75	-37.84	3	4	1	55	264.345	4	↓ MOL2 SDF SMILES Flexibase

38124128

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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)	1.64	3.71	-37.81	3	4	1	55	264.345	4	↓ MOL2 SDF SMILES Flexibase

38124347

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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)	2.13	4.08	-40.97	3	4	1	55	329.214	4	↓ MOL2 SDF SMILES Flexibase

38124348

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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)	2.13	4.07	-40.58	3	4	1	55	329.214	4	↓ MOL2 SDF SMILES Flexibase

38124353

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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)	2.00	3.97	-41.25	3	4	1	55	284.763	4	↓ MOL2 SDF SMILES Flexibase

38124354

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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)	2.00	3.96	-40.87	3	4	1	55	284.763	4	↓ MOL2 SDF SMILES Flexibase

38124400

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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)	1.19	3.42	-39.87	3	4	1	55	250.318	4	↓ MOL2 SDF SMILES Flexibase

38124401

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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)	1.19	3.4	-39.44	3	4	1	55	250.318	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137871
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 = 137871 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137871&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": "137871"        

    });
</script>

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