ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53883954

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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)	1.63	1.92	-3.38	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.78	-31.84	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

53883955

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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)	1.63	1.75	-3.66	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.63	-34.67	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

53883979

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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)	1.69	1.51	-3.41	1	3	0	33	213.321	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.58	-30.59	2	3	1	34	214.329	3	↓ MOL2 SDF SMILES Flexibase

53883981

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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)	1.69	1.19	-3.63	1	3	0	33	213.321	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.32	-30.67	2	3	1	34	214.329	3	↓ MOL2 SDF SMILES Flexibase

53923349

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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)	1.99	2.69	-3.43	1	3	0	33	227.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.53	-31.78	2	3	1	34	228.356	2	↓ MOL2 SDF SMILES Flexibase

53923350

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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)	1.99	2.65	-3.37	1	3	0	33	227.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.51	-31.83	2	3	1	34	228.356	2	↓ MOL2 SDF SMILES Flexibase

53923619

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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)	1.63	0.95	-3.24	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	2.98	-29.54	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

53923620

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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)	1.63	1.02	-3.47	1	3	0	33	213.321	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.08	-31.57	2	3	1	34	214.329	2	↓ MOL2 SDF SMILES Flexibase

53923831

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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	2.54	-3.12	1	3	0	33	227.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.27	-29.94	2	3	1	34	228.356	3	↓ MOL2 SDF SMILES Flexibase

53923832

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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	1.94	-3.75	1	3	0	33	227.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.08	-30.61	2	3	1	34	228.356	3	↓ MOL2 SDF SMILES Flexibase

53923833

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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	2.26	-3.43	1	3	0	33	227.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.32	-30.6	2	3	1	34	228.356	3	↓ MOL2 SDF SMILES Flexibase

53923834

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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	2.2	-3.43	1	3	0	33	227.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.05	-30	2	3	1	34	228.356	3	↓ MOL2 SDF SMILES Flexibase

41681536

Analogs

19434362
19371051

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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)	2.24	3.42	-41.05	3	3	1	40	227.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	4.91	-121.29	4	3	2	41	228.38	2	↓ MOL2 SDF SMILES Flexibase

41681537

Analogs

19434362
19371051

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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)	2.24	3.29	-41.3	3	3	1	40	227.372	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	4.93	-120.8	4	3	2	41	228.38	2	↓ MOL2 SDF SMILES Flexibase

42452149

Analogs

35787397
35787393
35783554
35783556
35783515

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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	3.3	-40.25	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.97	-117.2	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42452151

Analogs

35787397
35787393
35783554
35783556
35783515

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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	2.96	-40.62	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.74	-118.91	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42452153

Analogs

35787397
35787393
35783554
35783556
35783515

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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	3.03	-40.26	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.01	-118.3	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42452155

Analogs

35787397
35787393
35783554
35783556
35783515

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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	3.23	-41.13	3	3	1	40	227.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.69	-117.06	4	3	2	41	228.38	3	↓ MOL2 SDF SMILES Flexibase

42463187

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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)	1.88	1.96	-39.74	3	3	1	40	213.345	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	3.64	-115.07	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111099
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 = 111099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111099&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": "111099"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results