ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

50906103

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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)	3.22	7.46	-7.01	1	3	0	32	286.419	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.74	-39.04	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

50906172

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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)	3.22	7.45	-7.69	1	3	0	32	286.419	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.78	-38.93	2	3	1	37	287.427	3	↓ MOL2 SDF SMILES Flexibase

35624064

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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	2.08	-9.57	2	4	0	53	260.337	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	3.37	-42.06	3	4	1	57	261.345	1	↓ MOL2 SDF SMILES Flexibase

35624066

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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	2.06	-10.06	2	4	0	53	260.337	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	3.36	-41.99	3	4	1	57	261.345	1	↓ MOL2 SDF SMILES Flexibase

35624068

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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	2.08	-9.65	2	4	0	53	260.337	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	3.42	-41.96	3	4	1	57	261.345	1	↓ MOL2 SDF SMILES Flexibase

35624070

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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	2.07	-10.09	2	4	0	53	260.337	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	3.38	-42.32	3	4	1	57	261.345	1	↓ MOL2 SDF SMILES Flexibase

36135462

Analogs

37824827
53127116
53127181

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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)	1.09	4.17	-6.74	2	4	0	53	274.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.38	-38.59	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

36135463

Analogs

53127116
53127181

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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)	1.09	4.2	-7.37	2	4	0	53	274.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.4	-37.47	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

36135465

Analogs

53127116
53127181

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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)	1.09	4.09	-7.06	2	4	0	53	274.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.48	-38.1	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

36135466

Analogs

53127116
53127181

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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)	1.09	4.11	-7.37	2	4	0	53	274.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.47	-38.96	3	4	1	57	275.372	2	↓ MOL2 SDF SMILES Flexibase

37083366

Analogs

37805506
35378039

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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)	2.60	6.61	-6.87	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.91	-38.16	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37083367

Analogs

37805506
35378039

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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)	2.60	6.63	-6.8	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.93	-38.18	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37083368

Analogs

37805506
35378039

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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)	2.60	6.68	-6.42	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.9	-38	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37083369

Analogs

37805506
35378039

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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)	2.60	6.68	-6.19	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.91	-37.95	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

62957811

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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)	2.72	6.81	-6.84	1	3	0	32	286.419	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.09	-39.07	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

62957887

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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)	2.72	6.8	-7.42	1	3	0	32	286.419	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.13	-38.93	2	3	1	37	287.427	2	↓ MOL2 SDF SMILES Flexibase

65728853

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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)	0.45	9	-16.92	0	5	0	50	330.428	3	↓ MOL2 SDF SMILES Flexibase

67044767

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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)	0.85	10.07	-41.89	1	5	1	45	330.452	2	↓ MOL2 SDF SMILES Flexibase

67044768

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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)	0.85	10.04	-42.04	1	5	1	45	330.452	2	↓ MOL2 SDF SMILES Flexibase

67044770

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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)	0.85	10.37	-42.02	1	5	1	45	330.452	2	↓ MOL2 SDF SMILES Flexibase

67044773

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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)	0.85	10.04	-41.06	1	5	1	45	330.452	2	↓ MOL2 SDF SMILES Flexibase

37822520

Analogs

37171755
37171754
36914707

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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)	2.66	6.7	-7.69	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	8.02	-38.88	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

37822521

Analogs

37171755
37171754
36914707

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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)	2.66	6.7	-7.06	1	3	0	32	272.392	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	7.99	-38.96	2	3	1	37	273.4	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16608
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 = 16608 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16608&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": "16608"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was