ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20122621

Analogs

52269653
52269656
52269659
52269661
19884645

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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)	3.71	7.29	-34.31	2	1	1	17	182.331	3	↓ MOL2 SDF SMILES Flexibase

20122622

Analogs

52269653
52269656
52269659
52269661
19884645

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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)	3.71	7.14	-34.1	2	1	1	17	182.331	3	↓ MOL2 SDF SMILES Flexibase

54822895

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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)	3.03	6.79	-41.32	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.89	-4.66	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

54822896

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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)	3.03	7	-37.66	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.2	-5.26	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

54822897

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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)	3.03	7	-37.89	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.6	-5.22	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

54822898

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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)	3.03	6.8	-41.94	2	2	1	40	193.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.88	-5.56	1	2	0	36	192.306	3	↓ MOL2 SDF SMILES Flexibase

54825169

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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)	3.36	7.1	-38.44	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.36	-5.16	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

54825170

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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)	3.36	7.31	-38.72	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.46	-5.65	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

54825171

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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)	3.36	7.31	-36.22	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.67	-5.06	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

54825172

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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)	3.36	7.39	-35.19	2	2	1	40	207.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.8	-5.28	1	2	0	36	206.333	3	↓ MOL2 SDF SMILES Flexibase

69238063

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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)	3.64	7.91	-29.7	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.12	-107.33	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase

69238064

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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)	3.64	8.91	-26.79	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.42	-106.74	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase

69238065

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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)	3.64	8.19	-28.28	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.41	-105.57	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase

69238066

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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)	3.64	8.3	-27.22	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.13	-108.04	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase

69238082

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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)	4.14	8.64	-30.01	2	2	1	16	253.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	9.89	-110.17	3	2	2	21	254.462	7	↓ MOL2 SDF SMILES Flexibase

69238083

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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)	4.14	9.67	-27.17	2	2	1	16	253.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	10.17	-108.9	3	2	2	21	254.462	7	↓ MOL2 SDF SMILES Flexibase

69238084

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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)	4.14	9.01	-28.18	2	2	1	16	253.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	10.1	-104.37	3	2	2	21	254.462	7	↓ MOL2 SDF SMILES Flexibase

69238085

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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)	4.14	9.02	-27.5	2	2	1	16	253.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	9.88	-110.61	3	2	2	21	254.462	7	↓ MOL2 SDF SMILES Flexibase

69238129

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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)	3.65	8.69	-38.01	1	2	1	28	221.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.72	-5.49	0	2	0	27	220.36	4	↓ MOL2 SDF SMILES Flexibase

69238130

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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)	3.65	9.09	-34.51	1	2	1	28	221.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.49	-5.08	0	2	0	27	220.36	4	↓ MOL2 SDF SMILES Flexibase

69264756

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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)	3.11	9.33	-31.21	1	3	0	45	239.359	5	↓ MOL2 SDF SMILES Flexibase

69264758

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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)	3.11	9.44	-28.54	1	3	0	45	239.359	5	↓ MOL2 SDF SMILES Flexibase

38122391

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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)	3.18	4.24	-34.52	3	2	1	37	212.357	4	↓ MOL2 SDF SMILES Flexibase

38122392

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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)	3.18	4.33	-34.21	3	2	1	37	212.357	4	↓ MOL2 SDF SMILES Flexibase

38124859

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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)	2.82	4.35	-32.11	3	2	1	37	198.33	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23698
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 = 23698 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23698&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": "23698"        

    });
</script>

ZINC 12

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