ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

253

Analogs

1842759
32223003
32223004

Draw Identity 99% 90% 80% 70%

Popular Name: INN) INN)

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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)	3.26	-0.22	-8.31	0	4	0	40	326.44	1	↓ MOL2 SDF SMILES Flexibase

655

Analogs

403566

Draw Identity 99% 90% 80% 70%

Popular Name: Praziquantel Praziquantel

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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)	2.74	8.72	-10.26	0	4	0	41	312.413	1	↓ MOL2 SDF SMILES Flexibase

49628244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]piperazin-2-one 4-[5-(3-hydroxyprop-1-ynyl)pyrid…

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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)	-1.32	-0.6	-14.81	2	6	0	83	259.265	1	↓ MOL2 SDF SMILES Flexibase

49628245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(4-hydroxybut-1-ynyl)pyridine-3-carbonyl]piperazin-2-one 4-[5-(4-hydroxybut-1-ynyl)pyridi…

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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)	-1.04	0.15	-13.14	2	6	0	83	273.292	2	↓ MOL2 SDF SMILES Flexibase

49629148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-(3-oxopiperazine-1-carbonyl)-3-pyridyl]prop-2-enoic (E)-3-[5-(3-oxopiperazine-1-carb…

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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)	-1.09	2.53	-52.86	1	7	-1	102	274.256	3	↓ MOL2 SDF SMILES Flexibase

49629283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]piperazin-2-one 4-[5-(3-aminoprop-1-ynyl)pyridin…

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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	0.09	-55.99	4	6	1	90	259.289	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.88	-0.31	-12.85	3	6	0	88	258.281	1	↓ MOL2 SDF SMILES Flexibase

49629862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(methylamino)ethylsulfonyl]piperazin-2-one 4-[2-(methylamino)ethylsulfonyl]…

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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)	-1.03	-2.54	-55.56	3	6	1	83	222.29	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.03	-3.99	-13.86	2	6	0	79	221.282	4	↓ MOL2 SDF SMILES Flexibase

7449899

Analogs

25262785
34993246
34993247
37126763
37126764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-bromobenzo[1,3]dioxol-5-yl)methyl]piperazin-2-one 4-[(6-bromobenzo[1,3]dioxol-5-yl…

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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	-2.57	-47.47	2	5	1	52	314.159	2	↓ MOL2 SDF SMILES Flexibase

61700696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-amino-4-methyl-phenyl)piperazin-2-one 4-(3-amino-4-methyl-phenyl)piper…

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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)	1.37	1.58	-8.68	3	4	0	58	205.261	1	↓ MOL2 SDF SMILES Flexibase

7450254

Analogs

15368757
38031118

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-bromo-2-methoxy-phenyl)methyl]piperazin-2-one 4-[(5-bromo-2-methoxy-phenyl)met…

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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)	2.00	-1.83	-44.58	2	4	1	42	300.176	3	↓ MOL2 SDF SMILES Flexibase

7450416

Analogs

7843999
37798280
37804913

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-tert-butylphenyl)methyl]piperazin-2-one 4-[(4-tert-butylphenyl)methyl]pi…

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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)	2.92	6.57	-46.79	2	3	1	34	247.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	4.3	-8.28	1	3	0	32	246.354	3	↓ MOL2 SDF SMILES Flexibase

7450504

Analogs

36671368
36671369
36671370
36671604
36671606

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-methoxyphenoxy)propyl]piperazin-2-one 4-[3-(4-methoxyphenoxy)propyl]pi…

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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)	1.82	-1.58	-52.09	2	5	1	52	265.333	6	↓ MOL2 SDF SMILES Flexibase

7450616

Analogs

7461405
34674228
37049959

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(3,5-dimethylphenoxy)propyl]piperazin-2-one 4-[3-(3,5-dimethylphenoxy)propyl…

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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)	2.59	-0.93	-50.01	2	4	1	42	263.361	5	↓ MOL2 SDF SMILES Flexibase

7450850

Analogs

39387736

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperazin-2-one 4-[3-(3-phenyl-1,2,4-oxadiazol-5…

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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)	2.00	-2.59	-57	2	6	1	72	287.343	5	↓ MOL2 SDF SMILES Flexibase

7450894

Analogs

16422697
38031337

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-chloro-2-methoxy-phenyl)methyl]piperazin-2-one 4-[(5-chloro-2-methoxy-phenyl)me…

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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)	1.87	-1.22	-44.54	2	4	1	42	255.725	3	↓ MOL2 SDF SMILES Flexibase

7450952

Analogs

27895698
36390342

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-[2-(3-oxopiperazin-1-yl)acetyl]amino-benzamide N,N-diethyl-3-[2-(3-oxopiperazin…

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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)	0.68	-2.16	-56.43	3	7	1	82	333.412	6	↓ MOL2 SDF SMILES Flexibase

7450985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3-[2-(3-oxopiperazin-1-yl)acetyl]amino-benzamide N-ethyl-3-[2-(3-oxopiperazin-1-y…

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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)	0.53	-4.24	-61.79	4	7	1	91	305.358	5	↓ MOL2 SDF SMILES Flexibase

40232483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one 4-[5-(3-hydroxyprop-1-ynyl)thiop…

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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)	0.55	0.41	-13.7	2	5	0	70	264.306	1	↓ MOL2 SDF SMILES Flexibase

40232485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]piperazin-2-one 4-[5-(4-hydroxybut-1-ynyl)thioph…

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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	1.19	-11.86	2	5	0	70	278.333	2	↓ MOL2 SDF SMILES Flexibase

10505404

Analogs

10505409

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, phenylmethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.23	-1.91	-18.31	2	7	0	87	480.373	8	↓ MOL2 SDF SMILES Flexibase

10505409

Analogs

10505404

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, phenylmethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.23	-2.05	-17.93	2	7	0	87	480.373	8	↓ MOL2 SDF SMILES Flexibase

10505432

Analogs

10505435
10505604
10505608

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, propyl ester 2-piperazineacetic acid, 1-[[(3,…

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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	-1.99	-17.27	2	7	0	87	432.329	8	↓ MOL2 SDF SMILES Flexibase

10505435

Analogs

10505604
10505608
10505432

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, propyl ester 2-piperazineacetic acid, 1-[[(3,…

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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	-2.09	-16.99	2	7	0	87	432.329	8	↓ MOL2 SDF SMILES Flexibase

10505456

Analogs

10505462
14005133
14005135

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-phenoxyethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.22	-2.17	-20.36	2	8	0	96	510.399	10	↓ MOL2 SDF SMILES Flexibase

10505462

Analogs

14005133
14005135
10505456

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-phenoxyethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.22	-2.28	-19.06	2	8	0	96	510.399	10	↓ MOL2 SDF SMILES Flexibase

10505466

Analogs

10505472

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 3-phenylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.95	-1.64	-18.52	2	7	0	87	508.427	10	↓ MOL2 SDF SMILES Flexibase

10505472

Analogs

10505466

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 3-phenylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.95	-1.77	-18.18	2	7	0	87	508.427	10	↓ MOL2 SDF SMILES Flexibase

10505542

Analogs

10505547

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-phenylethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.43	-1.78	-18.82	2	7	0	87	494.4	9	↓ MOL2 SDF SMILES Flexibase

10505547

Analogs

10505542

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-phenylethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.43	-1.91	-18.43	2	7	0	87	494.4	9	↓ MOL2 SDF SMILES Flexibase

10505604

Analogs

10505608
10505643
10505646
10505659
10505664

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, butyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.07	-1.85	-17.17	2	7	0	87	446.356	9	↓ MOL2 SDF SMILES Flexibase

10505608

Analogs

10505643
10505646
10505659
10505664
10505432

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, butyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.07	-1.97	-16.84	2	7	0	87	446.356	9	↓ MOL2 SDF SMILES Flexibase

10505613

Analogs

10505617
14642389
14642392
8565485
8565489

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methoxyethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	1.43	-2.69	-19.08	2	8	0	96	448.328	9	↓ MOL2 SDF SMILES Flexibase

10505617

Analogs

14642389
14642392
8565485
8565489
10505613

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methoxyethyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	1.43	-2.79	-17.9	2	8	0	96	448.328	9	↓ MOL2 SDF SMILES Flexibase

10505628

Analogs

10505635

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	2.75	-1.67	-17.14	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505635

Analogs

10505628

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 2-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	2.75	-1.78	-16.78	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505643

Analogs

10505646
10505604
10505608

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, pentyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.57	-1.75	-17.25	2	7	0	87	460.383	10	↓ MOL2 SDF SMILES Flexibase

10505646

Analogs

10505604
10505608
10505643

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, pentyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.57	-1.85	-16.85	2	7	0	87	460.383	10	↓ MOL2 SDF SMILES Flexibase

10505659

Analogs

10505664
10505604
10505608

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 3-methylbutyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.28	-1.53	-17.08	2	7	0	87	460.383	9	↓ MOL2 SDF SMILES Flexibase

10505664

Analogs

10505604
10505608
10505659

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 3-methylbutyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	3.28	-1.66	-16.83	2	7	0	87	460.383	9	↓ MOL2 SDF SMILES Flexibase

10505700

Analogs

10505703
10505709
10505714

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	2.87	-1.84	-17.25	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505703

Analogs

10505709
10505714
10505700

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	2.87	-1.84	-17.29	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505709

Analogs

10505714
10505700
10505703

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	2.87	-1.78	-16.84	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10505714

Analogs

10505700
10505703
10505709

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 1-[[(3,5-dichlorobenzoyl)amino]thioxomethyl]-3-oxo-, 1-methylpropyl ester 2-piperazineacetic acid, 1-[[(3,…

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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)	2.87	-1.71	-17.15	2	7	0	87	446.356	8	↓ MOL2 SDF SMILES Flexibase

10508287

Analogs

10508292
10508590
10508596

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 3-oxo-1-[2-(2-phenylethoxy)benzoyl]-, propyl ester 2-piperazineacetic acid, 3-oxo-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)	2.92	-0.37	-18.19	1	7	0	84	424.497	10	↓ MOL2 SDF SMILES Flexibase

10508292

Analogs

10508590
10508596
10508287

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 3-oxo-1-[2-(2-phenylethoxy)benzoyl]-, propyl ester 2-piperazineacetic acid, 3-oxo-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)	2.92	0.17	-20.79	1	7	0	84	424.497	10	↓ MOL2 SDF SMILES Flexibase

10508342

Analogs

10508349
10508602
10508606

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 3-oxo-1-[2-(2-phenylethoxy)benzoyl]-, 2-phenoxyethyl ester 2-piperazineacetic acid, 3-oxo-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)	3.63	-0.02	-23.98	1	8	0	94	502.567	12	↓ MOL2 SDF SMILES Flexibase

10508349

Analogs

10508602
10508606
10508342

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 3-oxo-1-[2-(2-phenylethoxy)benzoyl]-, 2-phenoxyethyl ester 2-piperazineacetic acid, 3-oxo-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)	3.63	-0.45	-21.84	1	8	0	94	502.567	12	↓ MOL2 SDF SMILES Flexibase

10508356

Analogs

10508363

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 3-oxo-1-[2-(2-phenylethoxy)benzoyl]-, 3-phenylpropyl ester 2-piperazineacetic acid, 3-oxo-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)	4.37	-0.04	-18.9	1	7	0	84	500.595	12	↓ MOL2 SDF SMILES Flexibase

10508363

Analogs

10508356

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 3-oxo-1-[2-(2-phenylethoxy)benzoyl]-, 3-phenylpropyl ester 2-piperazineacetic acid, 3-oxo-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)	4.37	0.5	-21.69	1	7	0	84	500.595	12	↓ MOL2 SDF SMILES Flexibase

10508510

Analogs

10508518
14032068
14032071
8561058
8561060

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazineacetic acid, 3-oxo-1-[2-(2-phenylethoxy)benzoyl]-, 2-phenylethyl ester 2-piperazineacetic acid, 3-oxo-1…

Find On: PubMed — Wikipedia — Google

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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)	3.85	0.38	-22.24	1	7	0	84	486.568	11	↓ MOL2 SDF SMILES Flexibase

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