ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19435500

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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)	0.82	-2.8	-104.87	3	9	-2	158	289.203	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	-1.71	-70.49	4	9	-1	155	290.211	3	↓ MOL2 SDF SMILES Flexibase

19439510

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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)	1.20	-0.04	-96.17	2	8	-2	138	287.231	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	1.04	-61.47	3	8	-1	135	288.239	3	↓ MOL2 SDF SMILES Flexibase

36968899

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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)	0.42	0.61	-102.53	2	8	-2	138	287.231	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	2.37	-46.42	3	8	-1	135	288.239	3	↓ MOL2 SDF SMILES Flexibase

2788277

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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)	1.29	-0.71	-37.39	2	7	-1	107	274.256	4	↓ MOL2 SDF SMILES Flexibase

2796683

Analogs

8268096
16578840
33021

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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)	1.73	0.5	-34.91	2	6	-1	98	258.257	2	↓ MOL2 SDF SMILES Flexibase

16578840

Analogs

36719858
36719860
37008986
42203814
2796683

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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)	1.73	0.17	-35.49	2	6	-1	98	258.257	2	↓ MOL2 SDF SMILES Flexibase

62824016

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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)	2.01	0.92	-93.47	2	8	-2	138	399.1	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	2.67	-39.7	3	8	-1	135	400.108	3	↓ MOL2 SDF SMILES Flexibase

62826360

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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)	1.71	0.56	-99.87	2	8	-2	138	352.1	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	2.31	-42.36	3	8	-1	135	353.108	3	↓ MOL2 SDF SMILES Flexibase

62839183

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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)	-0.26	-3.35	-63.9	5	8	0	135	290.279	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-3.78	-39.38	4	8	-1	133	289.271	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	-1.59	-51.32	6	8	1	132	291.287	5	↓ MOL2 SDF SMILES Flexibase

63008895

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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)	0.91	-0.39	-80.61	2	8	-2	138	291.194	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.36	-48.83	3	8	-1	135	292.202	3	↓ MOL2 SDF SMILES Flexibase

55090068

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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)	1.64	0.24	-38.34	3	8	-1	127	343.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	1.99	-13.09	4	8	0	124	344.371	4	↓ MOL2 SDF SMILES Flexibase

40769680

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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)	0.38	-3.75	-35.26	4	8	-1	133	275.244	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	-2	-12.22	5	8	0	130	276.252	3	↓ MOL2 SDF SMILES Flexibase

49361826

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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)	0.20	-3.44	-34.55	3	7	-1	118	260.229	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-1.68	-12.83	4	7	0	115	261.237	3	↓ MOL2 SDF SMILES Flexibase

41637067

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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)	0.65	0.12	-37.38	2	6	-1	98	254.225	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	1.89	-14.33	3	6	0	95	255.233	2	↓ MOL2 SDF SMILES Flexibase

49549594

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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)	0.42	-2.67	-34.27	3	7	-1	118	274.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	-0.91	-11.26	4	7	0	115	275.264	3	↓ MOL2 SDF SMILES Flexibase

49549596

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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)	0.42	-2.6	-34.4	3	7	-1	118	274.256	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	-0.85	-11.39	4	7	0	115	275.264	3	↓ MOL2 SDF SMILES Flexibase

49571931

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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)	1.70	-1.01	-36.39	2	7	-1	107	339.125	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	0.72	-11.03	3	7	0	104	340.133	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47275
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 = 47275 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47275&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": "47275"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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