ZINC 12

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ZINC Item

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50906618

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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	4.73	-31.67	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.1	-99.19	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

50906620

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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	4.77	-32.36	2	3	1	26	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.14	-99.02	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

36754616

Analogs

43897758
43897760
45685746

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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)	0.59	1.46	-42.03	3	4	1	43	256.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	3.69	-103.71	4	4	2	45	257.422	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	3.48	-85.63	4	4	2	45	257.422	4	↓ MOL2 SDF SMILES Flexibase

36754618

Analogs

43897758
43897760
45685746
20436062

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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)	0.59	1.42	-42.03	3	4	1	43	256.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	3.78	-103.89	4	4	2	45	257.422	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	3.42	-85.77	4	4	2	45	257.422	4	↓ MOL2 SDF SMILES Flexibase

62844309

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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)	1.59	7.22	-57.35	1	5	0	57	298.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	9.25	-114.45	2	5	1	58	299.435	5	↓ MOL2 SDF SMILES Flexibase

62844310

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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)	1.59	7.25	-57.35	1	5	0	57	298.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	9.27	-114.43	2	5	1	58	299.435	5	↓ MOL2 SDF SMILES Flexibase

62876508

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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)	1.59	7.39	-46.96	1	5	0	57	298.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.47	-46.99	0	5	-1	56	297.419	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	9.43	-103.36	2	5	1	58	299.435	5	↓ MOL2 SDF SMILES Flexibase

62876509

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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)	1.59	7.54	-49.56	1	5	0	57	298.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.55	-48.21	0	5	-1	56	297.419	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	9.45	-96.18	2	5	1	58	299.435	5	↓ MOL2 SDF SMILES Flexibase

62959847

Analogs

43801811

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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)	1.51	4.14	-31.48	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	1.88	-2.66	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	3.25	-39.88	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase

62959848

Analogs

43801811

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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)	1.51	4.14	-32.28	2	3	1	26	227.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	1.87	-2.52	1	3	0	24	226.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	3.24	-39.88	2	3	1	29	227.372	3	↓ MOL2 SDF SMILES Flexibase

62959918

Analogs

43801811

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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)	1.84	4.58	-32.08	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	2.25	-2.51	1	3	0	24	240.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	3.62	-40.07	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase

62959919

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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)	1.84	4.61	-32.85	2	3	1	26	241.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	2.31	-2.45	1	3	0	24	240.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	3.68	-39.91	2	3	1	29	241.399	4	↓ MOL2 SDF SMILES Flexibase

70188259

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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)	1.36	5.02	-92.19	4	4	2	45	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.71	-43.46	3	4	1	43	284.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	7.04	-165.06	5	4	3	46	286.484	6	↓ MOL2 SDF SMILES Flexibase

70188260

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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)	1.36	5.06	-91.73	4	4	2	45	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.8	-43.47	3	4	1	43	284.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	7.08	-166.41	5	4	3	46	286.484	6	↓ MOL2 SDF SMILES Flexibase

70189751

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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)	2.34	6.9	-88.2	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	4.59	-38.68	2	4	1	32	298.495	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	8.94	-161.62	4	4	3	35	300.511	7	↓ MOL2 SDF SMILES Flexibase

70189752

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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)	2.34	7.03	-87.94	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	4.68	-38.83	2	4	1	32	298.495	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	8.95	-162.65	4	4	3	35	300.511	7	↓ MOL2 SDF SMILES Flexibase

70193618

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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)	2.28	4.51	-39	2	4	1	32	298.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.51	-88.2	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.78	-98.87	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase

70193620

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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)	2.28	4.91	-41.1	2	4	1	32	298.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.95	-91.64	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.06	-101.56	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16872
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 = 16872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16872&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": "16872"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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