ZINC 12

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ZINC Item

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19436651

Analogs

42864395
42864397
42864400
42864402

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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)	2.30	7.67	-41.56	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.84	-3.76	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

19436653

Analogs

42864395
42864397
42864400
42864402

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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)	2.30	7.88	-41.75	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.06	-3.73	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

19436655

Analogs

42864395
42864397
42864400
42864402

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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)	2.30	7.82	-41.26	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.99	-3.91	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

19436657

Analogs

42864395
42864397
42864400
42864402

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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)	2.30	7.71	-41.12	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.89	-3.83	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

69676232

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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)	2.07	7.78	-40.51	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.03	-3.79	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

69676236

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)	2.07	7.88	-40.53	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.1	-3.8	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

69676238

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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)	2.07	7.87	-40.54	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.14	-3.76	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

69676241

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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)	2.07	7.64	-40.66	1	2	1	22	210.341	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.91	-3.73	0	2	0	20	209.333	1	↓ MOL2 SDF SMILES Flexibase

69676262

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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	8.42	-40.6	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.65	-3.6	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69676265

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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	8.52	-40.56	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.74	-3.52	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69676268

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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	8.5	-40.58	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.77	-3.45	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69676271

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	8.28	-40.69	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.55	-3.43	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69676344

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)	2.40	8.07	-38.16	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.56	-3.69	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69676346

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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)	2.40	8.02	-38.22	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	6.45	-3.69	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69676350

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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)	2.40	7.88	-38.29	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.88	-3.49	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69676355

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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)	2.40	7.68	-38.27	1	2	1	22	224.368	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.68	-3.51	0	2	0	20	223.36	1	↓ MOL2 SDF SMILES Flexibase

69848804

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)	1.05	5.83	-43.09	1	3	1	31	212.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	3.67	-5.31	0	3	0	30	211.305	2	↓ MOL2 SDF SMILES Flexibase

69848806

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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)	1.05	5.98	-41.01	1	3	1	31	212.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	3.81	-5.32	0	3	0	30	211.305	2	↓ MOL2 SDF SMILES Flexibase

69848808

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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)	1.05	5.98	-41	1	3	1	31	212.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	3.62	-4.92	0	3	0	30	211.305	2	↓ MOL2 SDF SMILES Flexibase

69848810

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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)	1.05	5.83	-43.11	1	3	1	31	212.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	3.48	-5.34	0	3	0	30	211.305	2	↓ MOL2 SDF SMILES Flexibase

37490967

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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)	0.67	3.75	-38.98	2	3	1	42	198.286	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	1.57	-5.38	1	3	0	41	197.278	1	↓ MOL2 SDF SMILES Flexibase

37490968

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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)	0.67	3.38	-38.05	2	3	1	42	198.286	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	1.23	-5.45	1	3	0	41	197.278	1	↓ MOL2 SDF SMILES Flexibase

37490969

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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)	0.67	3.38	-38.12	2	3	1	42	198.286	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	1.29	-5.49	1	3	0	41	197.278	1	↓ MOL2 SDF SMILES Flexibase

37490970

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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)	0.67	3.76	-38.96	2	3	1	42	198.286	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	1.59	-5.43	1	3	0	41	197.278	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47537
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 = 47537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47537&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": "47537"        

    });
</script>

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