ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

49237546

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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)	2.42	6.19	-35.5	2	3	1	34	259.782	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	3.97	-6.28	1	3	0	32	258.774	5	↓ MOL2 SDF SMILES Flexibase

49237619

Analogs

37814146
37814151
37814152

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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)	2.35	6.17	-34.57	2	3	1	34	304.233	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	3.8	-6.78	1	3	0	32	303.225	5	↓ MOL2 SDF SMILES Flexibase

49237626

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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	6.4	-34.14	2	3	1	34	239.364	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	4.17	-6.9	1	3	0	32	238.356	5	↓ MOL2 SDF SMILES Flexibase

49237628

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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)	3.50	8.12	-33.43	2	3	1	34	281.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	5.73	-5.54	1	3	0	32	280.437	6	↓ MOL2 SDF SMILES Flexibase

49237630

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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)	3.50	8.12	-33.93	2	3	1	34	281.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	5.9	-5.24	1	3	0	32	280.437	6	↓ MOL2 SDF SMILES Flexibase

37598105

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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)	0.49	8.84	-40.24	1	5	0	65	316.81	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	6.84	-49.16	0	5	-1	64	315.802	7	↓ MOL2 SDF SMILES Flexibase

37598200

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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)	0.51	6.99	-28.82	2	5	0	74	282.365	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	5.15	-48.26	1	5	-1	72	281.357	7	↓ MOL2 SDF SMILES Flexibase

37598201

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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)	0.51	6.99	-29.41	2	5	0	74	282.365	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	5.15	-48.48	1	5	-1	72	281.357	7	↓ MOL2 SDF SMILES Flexibase

37598203

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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)	-0.05	6.12	-38.78	2	5	0	74	268.338	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.05	4.12	-48.02	1	5	-1	72	267.33	7	↓ MOL2 SDF SMILES Flexibase

37598284

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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)	1.25	8.27	-28.46	2	5	0	74	310.419	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.25	-47.98	1	5	-1	72	309.411	8	↓ MOL2 SDF SMILES Flexibase

37598285

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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)	1.25	8.43	-29.03	2	5	0	74	310.419	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	6.25	-47.85	1	5	-1	72	309.411	8	↓ MOL2 SDF SMILES Flexibase

37598325

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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)	1.00	9.87	-38.94	1	5	0	65	375.288	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	7.86	-48.98	0	5	-1	64	374.28	8	↓ MOL2 SDF SMILES Flexibase

37598371

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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)	0.33	9.75	-38.32	1	5	0	65	308.403	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	7.73	-50.17	0	5	-1	64	307.395	9	↓ MOL2 SDF SMILES Flexibase

37598543

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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)	-0.31	8.22	-40.38	1	5	0	65	282.365	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.31	6.21	-50.79	0	5	-1	64	281.357	7	↓ MOL2 SDF SMILES Flexibase

37821326

Analogs

20952328

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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)	1.67	6.05	-38.78	2	3	1	37	239.364	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.77	-8	1	3	0	32	238.356	5	↓ MOL2 SDF SMILES Flexibase

37821327

Analogs

20952328

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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)	1.67	6.03	-38.69	2	3	1	37	239.364	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.75	-7.69	1	3	0	32	238.356	5	↓ MOL2 SDF SMILES Flexibase

37822022

Analogs

48801609
48801612
49332896
49332899

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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)	1.89	6.86	-38.82	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.58	-7.86	1	3	0	32	252.383	5	↓ MOL2 SDF SMILES Flexibase

37822023

Analogs

48801609
48801612
49332896
49332899

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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)	1.89	6.88	-38.88	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.6	-8.21	1	3	0	32	252.383	5	↓ MOL2 SDF SMILES Flexibase

49532188

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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)	2.43	5.08	-37.45	3	3	1	46	239.364	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.79	-5.78	2	3	0	41	238.356	6	↓ MOL2 SDF SMILES Flexibase

49532189

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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)	2.43	5.08	-37.46	3	3	1	46	239.364	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.79	-5.74	2	3	0	41	238.356	6	↓ MOL2 SDF SMILES Flexibase

49547124

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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)	2.99	6.17	-39.1	3	3	1	46	253.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.9	-7.94	2	3	0	41	252.383	7	↓ MOL2 SDF SMILES Flexibase

49547126

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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)	2.99	6.17	-38.95	3	3	1	46	253.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.89	-7.67	2	3	0	41	252.383	7	↓ MOL2 SDF SMILES Flexibase

38018825

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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	4.38	-39.34	3	3	1	46	290.206	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	3.1	-6.46	2	3	0	41	289.198	5	↓ MOL2 SDF SMILES Flexibase

49573457

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Popular Name: ethyl ethyl

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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)	2.41	8	-36.36	2	5	1	60	311.427	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.16	-10.23	1	5	0	59	310.419	9	↓ MOL2 SDF SMILES Flexibase

49573458

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Popular Name: ethyl ethyl

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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)	2.41	8	-36.76	2	5	1	60	311.427	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.16	-10.55	1	5	0	59	310.419	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 206214
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 = 206214 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=206214&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": "206214"        

    });
</script>

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