ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

30831910

Analogs

9192614

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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)	4.17	9.06	-46.26	2	4	1	37	409.735	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	6.59	-8.36	1	4	0	36	408.727	3	↓ MOL2 SDF SMILES Flexibase

12855559

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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)	4.74	10.35	-56	2	7	1	72	453.346	6	↓ MOL2 SDF SMILES Flexibase

37084963

Analogs

36773774

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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)	4.48	11.82	-45.12	2	6	1	55	432.972	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	9.6	-6.18	1	6	0	54	431.964	8	↓ MOL2 SDF SMILES Flexibase

37084972

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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)	3.98	11.49	-44.26	2	4	1	37	338.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.26	-6.12	1	4	0	36	337.467	4	↓ MOL2 SDF SMILES Flexibase

37084976

Analogs

45000860
45000912

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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)	3.55	11.16	-50.05	2	6	1	55	398.527	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.94	-9.71	1	6	0	54	397.519	8	↓ MOL2 SDF SMILES Flexibase

37084980

Analogs

45288272

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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	9.1	-55.99	3	6	1	66	367.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.79	-17.89	2	6	0	65	366.465	5	↓ MOL2 SDF SMILES Flexibase

14258601

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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)	2.96	8.32	-13.17	1	5	0	53	351.45	3	↓ MOL2 SDF SMILES Flexibase

14258602

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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)	3.42	8.64	-12.59	1	5	0	53	351.45	4	↓ MOL2 SDF SMILES Flexibase

14258604

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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)	2.97	8.03	-12.72	1	5	0	53	337.423	4	↓ MOL2 SDF SMILES Flexibase

14258606

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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)	3.14	8.02	-12.17	1	5	0	53	355.413	4	↓ MOL2 SDF SMILES Flexibase

4736775

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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)	3.68	-1.59	-14.05	1	6	0	61	401.894	5	↓ MOL2 SDF SMILES Flexibase

4736782

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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)	2.46	-0.58	-21.58	1	9	0	107	412.446	6	↓ MOL2 SDF SMILES Flexibase

5200809

Analogs

7105970

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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)	3.68	10.18	-48.74	2	4	1	37	366.819	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	7.77	-6.01	1	4	0	36	365.811	3	↓ MOL2 SDF SMILES Flexibase

5200835

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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)	3.99	11.2	-56.87	2	7	1	83	410.281	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	8.85	-9.86	1	7	0	81	409.273	4	↓ MOL2 SDF SMILES Flexibase

5200840

Analogs

5089706

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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)	3.76	11.28	-53.91	2	7	1	83	389.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	8.98	-8.74	1	7	0	81	388.855	4	↓ MOL2 SDF SMILES Flexibase

5200844

Analogs

31971405
31971409
5089708

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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)	3.68	0.49	-54.59	2	4	1	36	366.819	3	↓ MOL2 SDF SMILES Flexibase

5200848

Analogs

7106019
7106024
16002800
3553026
5089689

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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)	4.34	-0.44	-49.49	2	4	1	36	358.893	4	↓ MOL2 SDF SMILES Flexibase

5200855

Analogs

5089714

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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)	3.37	10.84	-65.31	2	8	1	92	405.862	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.41	-16.5	1	8	0	91	404.854	5	↓ MOL2 SDF SMILES Flexibase

16577481

Analogs

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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)	4.19	9.31	-13.09	1	5	0	53	385.895	5	↓ MOL2 SDF SMILES Flexibase

16579080

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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)	4.64	9.99	-12.85	1	5	0	53	399.922	5	↓ MOL2 SDF SMILES Flexibase

16579268

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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)	4.35	9.31	-14.07	1	5	0	53	403.885	5	↓ MOL2 SDF SMILES Flexibase

69067623

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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)	4.02	9.74	-54.21	2	6	1	55	390.891	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	7.39	-11.19	1	6	0	54	389.883	5	↓ MOL2 SDF SMILES Flexibase

69067643

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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)	4.23	11.27	-48.43	2	4	1	37	358.893	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	8.84	-6.73	1	4	0	36	357.885	3	↓ MOL2 SDF SMILES Flexibase

69067658

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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)	4.25	11.19	-49.88	2	4	1	37	358.893	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	8.9	-7.67	1	4	0	36	357.885	3	↓ MOL2 SDF SMILES Flexibase

69067673

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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)	2.62	8.87	-61.49	3	6	1	66	387.891	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.52	-18.41	2	6	0	65	386.883	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12006
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 = 12006 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12006&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": "12006"        

    });
</script>

ZINC 12

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