ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22991579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-methoxy-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (5-chloro-2-methoxy-phenyl)-[4-(…

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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)	2.64	8.5	-16.74	0	5	0	50	350.846	3	↓ MOL2 SDF SMILES Flexibase

22991585

Analogs

39551034

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-4,5-dimethoxy-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (3-chloro-4,5-dimethoxy-phenyl)-…

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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	7.52	-16.56	0	6	0	59	380.872	4	↓ MOL2 SDF SMILES Flexibase

22991587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzonitrile 3-[4-(pyrrolidine-1-carbonyl)pip…

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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)	1.16	8.04	-16.84	0	5	0	64	311.385	2	↓ MOL2 SDF SMILES Flexibase

22991591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-bromo-5-methoxy-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (2-bromo-5-methoxy-phenyl)-[4-(p…

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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)	2.23	7.53	-15.85	0	5	0	50	395.297	3	↓ MOL2 SDF SMILES Flexibase

22991620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylsulfonylphenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (4-methylsulfonylphenyl)-[4-(pyr…

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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)	0.30	5.18	-25.41	0	6	0	75	364.467	3	↓ MOL2 SDF SMILES Flexibase

22991632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-iodophenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (4-iodophenyl)-[4-(pyrrolidine-1…

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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)	2.51	8.75	-16.22	0	4	0	41	412.271	2	↓ MOL2 SDF SMILES Flexibase

22991637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-iodophenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (2-iodophenyl)-[4-(pyrrolidine-1…

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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)	2.47	8.79	-17.78	0	4	0	41	412.271	2	↓ MOL2 SDF SMILES Flexibase

22991652

Analogs

39634319
39634320
39681791
39681792
39682761

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dichlorophenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (2,5-dichlorophenyl)-[4-(pyrroli…

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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)	2.72	8.66	-15.01	0	4	0	41	355.265	2	↓ MOL2 SDF SMILES Flexibase

22991654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dichlorophenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (3,5-dichlorophenyl)-[4-(pyrroli…

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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)	2.72	8.71	-14.93	0	4	0	41	355.265	2	↓ MOL2 SDF SMILES Flexibase

22991655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-dimethylaminophenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (4-dimethylaminophenyl)-[4-(pyrr…

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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)	1.53	8.03	-17.97	0	5	0	44	329.444	3	↓ MOL2 SDF SMILES Flexibase

22991661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-chloro-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (5-bromo-2-chloro-phenyl)-[4-(py…

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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)	2.85	8.75	-14.82	0	4	0	41	399.716	2	↓ MOL2 SDF SMILES Flexibase

22991663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-5-methylsulfanyl-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (2-chloro-5-methylsulfanyl-pheny…

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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)	2.47	9.13	-15.83	0	4	0	41	366.914	3	↓ MOL2 SDF SMILES Flexibase

22991665

Analogs

39937958
39937959

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-hydroxy-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (5-bromo-2-hydroxy-phenyl)-[4-(p…

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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)	2.70	5.8	-15.34	1	5	0	61	381.27	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.61	-58.9	0	5	-1	64	380.262	2	↓ MOL2 SDF SMILES Flexibase

22991685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-bromo-4-fluoro-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (2-bromo-4-fluoro-phenyl)-[4-(py…

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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)	2.33	8.38	-17.62	0	4	0	41	383.261	2	↓ MOL2 SDF SMILES Flexibase

22991691

Analogs

37844090

Draw Identity 99% 90% 80% 70%

Popular Name: (2-bromo-5-fluoro-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (2-bromo-5-fluoro-phenyl)-[4-(py…

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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)	2.33	8.32	-14.75	0	4	0	41	383.261	2	↓ MOL2 SDF SMILES Flexibase

22991692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxy-4-methyl-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (3-methoxy-4-methyl-phenyl)-[4-(…

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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)	1.86	7.7	-18.77	0	5	0	50	330.428	3	↓ MOL2 SDF SMILES Flexibase

22991694

Analogs

39690476
39690478

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-3,5-dimethoxy-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (4-bromo-3,5-dimethoxy-phenyl)-[…

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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)	2.21	7.01	-19.19	0	6	0	59	425.323	4	↓ MOL2 SDF SMILES Flexibase

22991696

Analogs

39639455
39639456
39639459
39639460
39639461

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-2-fluoro-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (4-bromo-2-fluoro-phenyl)-[4-(py…

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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)	2.33	8.41	-18.21	0	4	0	41	383.261	2	↓ MOL2 SDF SMILES Flexibase

22991700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]ethyl]methanesulfonamide N-[2-[4-[4-(pyrrolidine-1-carbon…

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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)	0.77	5.3	-30.2	1	7	0	87	407.536	6	↓ MOL2 SDF SMILES Flexibase

22991722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-fluoro-phenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (5-bromo-2-fluoro-phenyl)-[4-(py…

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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)	2.33	8.34	-16.83	0	4	0	41	383.261	2	↓ MOL2 SDF SMILES Flexibase

70788728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-[2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]propanamide 2,2-dimethyl-N-[2-[4-(pyrrolidin…

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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)	2.26	8.84	-17.44	1	6	0	70	385.508	4	↓ MOL2 SDF SMILES Flexibase

66897958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[ethyl(methyl)amino]phenyl]-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone [4-[ethyl(methyl)amino]phenyl]-[…

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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)	1.91	8.95	-16.67	0	5	0	44	343.471	4	↓ MOL2 SDF SMILES Flexibase

55096557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(ethylsulfanylmethyl)phenyl]-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone [4-(ethylsulfanylmethyl)phenyl]-…

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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	10.37	-16.57	0	4	0	41	360.523	5	↓ MOL2 SDF SMILES Flexibase

41847727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)-[4-(pyrrolidine-1-carbonyl)-1-piperidyl]methanone (2,5-dimethylphenyl)-[4-(pyrroli…

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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)	2.26	8.94	-14.93	0	4	0	41	314.429	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 127547
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 = 127547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=127547&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": "127547"        

    });
</script>

ZINC 12

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