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ZINC Item

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71551750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[4-(2,6-dimethyl-3-pyridyl)pyrimidin-2-yl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[4-(2,6-dimethyl-3-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)	2.69	8.38	-11.54	1	6	0	71	323.4	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.75	-35.69	2	6	1	72	324.408	2	↓ MOL2 SDF SMILES Flexibase

65492407

Analogs

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Popular Name: (1R,6S)-9-[3-(3-pyridyl)propanoyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[3-(3-pyridyl)propanoy…

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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)	1.59	4.8	-11.83	1	5	0	62	273.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	5.27	-43.84	2	5	1	64	274.344	3	↓ MOL2 SDF SMILES Flexibase

65493426

Analogs

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Popular Name: (1R,6S)-9-(3-fluoro-2-pyridyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(3-fluoro-2-pyridyl)-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)	2.09	4.51	-7.97	1	4	0	45	235.262	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.91	-41.23	2	4	1	46	236.27	1	↓ MOL2 SDF SMILES Flexibase

65493430

Analogs

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Popular Name: methyl methyl

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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)	1.10	4.37	-17.43	1	6	0	76	268.313	5	↓ MOL2 SDF SMILES Flexibase

65496507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzoyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[4-(3-hydroxy-3-methyl…

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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)	2.12	4.75	-14.76	2	5	0	70	326.396	1	↓ MOL2 SDF SMILES Flexibase

65498037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-(2-amino-6-isobutyl-pyrimidine-4-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(2-amino-6-isobutyl-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)	2.09	6.3	-9.13	3	7	0	101	317.393	3	↓ MOL2 SDF SMILES Flexibase

65498912

Analogs

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Popular Name: N-[4-methyl-5-[[(1R,6S)-3-oxo-4,9-diazabicyclo[4.2.1]nonan-9-yl]sulfonyl]thiazol-2-yl]acetamide N-[4-methyl-5-[[(1R,6S)-3-oxo-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)	0.87	0.39	-22.36	2	8	0	108	358.445	3	↓ MOL2 SDF SMILES Flexibase

65499703

Analogs

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Popular Name: (1R,6S)-N-(3-methoxyphenyl)-3-oxo-4,9-diazabicyclo[4.2.1]nonane-9-carboxamide (1R,6S)-N-(3-methoxyphenyl)-3-ox…

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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)	2.56	3.81	-11.7	2	6	0	71	289.335	2	↓ MOL2 SDF SMILES Flexibase

65500190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[1-(3-methoxyphenyl)-4-piperidyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[1-(3-methoxyphenyl)-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)	3.33	6.92	-48.77	2	5	1	46	330.452	3	↓ MOL2 SDF SMILES Flexibase

65502029

Analogs

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Popular Name: (1R,6S)-9-[3-(2-methylthiazol-4-yl)phenyl]sulfonyl-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[3-(2-methylthiazol-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)	2.38	4.03	-15.8	1	6	0	79	377.491	3	↓ MOL2 SDF SMILES Flexibase

65506548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[[4-(diethylamino)phenyl]methyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[[4-(diethylamino)phen…

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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	8.45	-44.01	2	4	1	37	302.442	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.35	-7.75	1	4	0	36	301.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	6.46	-16.88	2	4	0	37	302.442	5	↓ MOL2 SDF SMILES Flexibase

65507106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-(4-phenylthiazol-2-yl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(4-phenylthiazol-2-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)	3.60	7.54	-10.42	1	4	0	45	299.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	7.89	-34.24	2	4	1	46	300.407	2	↓ MOL2 SDF SMILES Flexibase

65507523

Analogs

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Popular Name: (1R,6S)-9-(8-chloro-2-quinolyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(8-chloro-2-quinolyl)-…

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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	7.28	-14	1	4	0	45	301.777	1	↓ MOL2 SDF SMILES Flexibase

65507702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[1-(3,5-dimethylphenyl)-4-piperidyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[1-(3,5-dimethylphenyl…

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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)	4.12	8.94	-47.39	2	4	1	37	328.48	2	↓ MOL2 SDF SMILES Flexibase

65508295

Analogs

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Popular Name: (1R,6S)-9-(2,1,3-benzothiadiazol-7-ylmethyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(2,1,3-benzothiadiazol…

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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)	2.63	2.31	-10.52	1	5	0	58	288.376	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	4.37	-45.03	2	5	1	59	289.384	2	↓ MOL2 SDF SMILES Flexibase

65508804

Analogs

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Popular Name: 5-methyl-3-[3-oxo-3-[(1R,6S)-3-oxo-4,9-diazabicyclo[4.2.1]nonan-9-yl]propyl]-1,3-benzoxazol-2-one 5-methyl-3-[3-oxo-3-[(1R,6S)-3-o…

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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)	2.13	6.74	-15.44	1	7	0	85	343.383	3	↓ MOL2 SDF SMILES Flexibase

65525536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-(4-phenylthiazole-2-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(4-phenylthiazole-2-ca…

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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)	2.55	5.38	-19.02	1	5	0	62	327.409	2	↓ MOL2 SDF SMILES Flexibase

65525566

Analogs

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Popular Name: (1R,6S)-9-[[2-(methylamino)-3-pyridyl]methyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[[2-(methylamino)-3-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)	1.49	4.65	-47.07	3	5	1	58	261.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.45	-10.39	2	5	0	57	260.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.03	-106.43	4	5	2	60	262.357	3	↓ MOL2 SDF SMILES Flexibase

65525787

Analogs

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Popular Name: (1R,6S)-9-(2-ethoxypyridine-3-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(2-ethoxypyridine-3-ca…

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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)	1.23	3.19	-18.01	1	6	0	72	289.335	3	↓ MOL2 SDF SMILES Flexibase

65527016

Analogs

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Popular Name: (1R,6S)-9-[(6-methyl-4-oxo-chromen-3-yl)methyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[(6-methyl-4-oxo-chrom…

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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)	2.81	7.01	-45.8	2	5	1	64	313.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	4.93	-13.61	1	5	0	63	312.369	2	↓ MOL2 SDF SMILES Flexibase

65527484

Analogs

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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)	2.05	5.19	-52.66	2	6	1	63	296.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	3.14	-12.16	1	6	0	62	295.383	3	↓ MOL2 SDF SMILES Flexibase

65527692

Analogs

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Popular Name: (1R,6S)-9-[5-(piperidine-1-carbonyl)-2-pyridyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[5-(piperidine-1-carbo…

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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	6.45	-16.08	1	6	0	66	328.416	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.85	-44.11	2	6	1	67	329.424	2	↓ MOL2 SDF SMILES Flexibase

65527750

Analogs

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Popular Name: (1R,6S)-9-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[[4-methoxy-3-(1,2,4-t…

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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)	1.68	8.56	-50.84	2	7	1	73	342.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.47	-13.58	1	7	0	72	341.415	5	↓ MOL2 SDF SMILES Flexibase

65528288

Analogs

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Popular Name: (1R,6S)-9-(8-allyl-2-oxo-chromene-3-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(8-allyl-2-oxo-chromen…

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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)	2.52	8.27	-19.22	1	6	0	80	352.39	3	↓ MOL2 SDF SMILES Flexibase

65529099

Analogs

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Popular Name: (1R,6S)-9-[(4-benzyloxyphenyl)methyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[(4-benzyloxyphenyl)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)	4.23	9.43	-49.46	2	4	1	43	337.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	7.34	-10.04	1	4	0	42	336.435	5	↓ MOL2 SDF SMILES Flexibase

65531688

Analogs

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Popular Name: (1R,6S)-9-(4-methyl-5-phenyl-thiophene-2-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(4-methyl-5-phenyl-thi…

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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)	4.41	8.07	-11.18	1	4	0	49	340.448	2	↓ MOL2 SDF SMILES Flexibase

65532666

Analogs

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Popular Name: (1R,6S)-9-(2-amino-4-ethyl-thiazole-5-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(2-amino-4-ethyl-thiaz…

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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)	1.78	2.27	-11.66	3	6	0	88	294.38	2	↓ MOL2 SDF SMILES Flexibase

65533569

Analogs

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Popular Name: N-(4-bromo-3-chlorophenyl)-N-(4,5-dimethoxy-2-nitrobenzylidene)amine N-(4-bromo-3-chlorophenyl)-N-(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)	3.11	2.74	-50.07	1	7	-1	98	357.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	4.13	-20.39	2	7	0	95	358.423	3	↓ MOL2 SDF SMILES Flexibase

65534824

Analogs

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Popular Name: (1R,6S)-9-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[3-[(5-methyl-1,3,4-th…

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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	4.14	-16.86	1	6	0	75	326.447	4	↓ MOL2 SDF SMILES Flexibase

65534840

Analogs

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Popular Name: (1R,6S)-9-(2,2-diphenylacetyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(2,2-diphenylacetyl)-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)	3.69	8.72	-10.72	1	4	0	49	334.419	3	↓ MOL2 SDF SMILES Flexibase

67432673

Analogs

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Popular Name: (1R,6S)-9-(3-fluoro-7-methyl-imidazo[1,2-a]pyridine-2-carbonyl)-4-methyl-4,9-diazabicyclo[4.2.1]nona (1R,6S)-9-(3-fluoro-7-methyl-imi…

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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	8.82	-13.37	0	6	0	58	330.363	1	↓ MOL2 SDF SMILES Flexibase

67433428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-4-methyl-9-(2-propylpyrazole-3-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-4-methyl-9-(2-propylpyra…

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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)	2.02	6.27	-10.29	0	6	0	58	290.367	3	↓ MOL2 SDF SMILES Flexibase

67447058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-3-methyl-9-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (1S,6R)-3-methyl-9-(2-oxo-6-phen…

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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)	2.25	7.58	-17.68	1	6	0	73	351.406	2	↓ MOL2 SDF SMILES Flexibase

67447339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-3-methyl-9-[3-(1,2,4-triazol-1-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (1S,6R)-3-methyl-9-[3-(1,2,4-tri…

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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)	0.16	7.34	-12.99	0	7	0	71	277.328	3	↓ MOL2 SDF SMILES Flexibase

67458338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-3-methyl-9-[(2-morpholinothiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (1S,6R)-3-methyl-9-[(2-morpholin…

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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)	2.06	6.94	-48.5	1	6	1	50	337.469	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	4.83	-11.54	0	6	0	49	336.461	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.38	-111.16	2	6	2	51	338.477	3	↓ MOL2 SDF SMILES Flexibase

67472953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[5-[(3-fluorophenoxy)m…

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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)	2.86	5.04	-13.82	2	7	0	87	358.373	4	↓ MOL2 SDF SMILES Flexibase

67473438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-3-methyl-9-(1,8-naphthyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (1S,6R)-3-methyl-9-(1,8-naphthyr…

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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)	1.94	7.19	-14.33	0	6	0	66	310.357	1	↓ MOL2 SDF SMILES Flexibase

67473521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(5-amino-4-phenyl-1H-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)	2.16	4.21	-12.22	4	7	0	104	325.372	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.16	3.8	-11.23	4	7	0	104	325.372	2	↓ MOL2 SDF SMILES Flexibase

67489599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-4-methyl-9-[(E)-2-methyl-3-phenyl-allyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-4-methyl-9-[(E)-2-methyl…

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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)	4.32	10.09	-47.33	1	3	1	25	285.411	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	8	-8.39	0	3	0	24	284.403	3	↓ MOL2 SDF SMILES Flexibase

67491166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-(5-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4,9-diazabicyclo[4.2.1]non (1R,6S)-9-(5-methyl-2,4,6,7-tetr…

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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)	0.84	3.65	-48.06	3	7	1	83	304.374	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	1.3	-11.11	2	7	0	81	303.366	1	↓ MOL2 SDF SMILES Flexibase

67513945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-6-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,4-benzoxazin-3-one 4-methyl-6-[(1S,6R)-3-methyl-4-o…

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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)	1.26	5.72	-14.46	0	7	0	70	343.383	1	↓ MOL2 SDF SMILES Flexibase

67561127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-(3-chloro-6-methyl-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-4-methyl-4,9-diazabicyclo[4.2.1]n (1R,6S)-9-(3-chloro-6-methyl-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)	2.37	7.41	-15.94	0	7	0	71	347.806	1	↓ MOL2 SDF SMILES Flexibase

67725199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[3-(3,5-dimethyl-1H-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)	1.58	4.08	-12.92	2	6	0	78	290.367	3	↓ MOL2 SDF SMILES Flexibase

67725684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[3-(1H-indol-3-yl)propanoyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[3-(1H-indol-3-yl)prop…

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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	6.64	-12.54	2	5	0	65	311.385	3	↓ MOL2 SDF SMILES Flexibase

67726421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(3,5,7-trimethyl-1H-in…

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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	6.71	-10.7	2	5	0	65	325.412	1	↓ MOL2 SDF SMILES Flexibase

67727063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[5-(1,5-dimethylpyrazol-4-yl)isoxazole-3-carbonyl]-4-methyl-4,9-diazabicyclo[4.2.1]nonan-3 (1R,6S)-9-[5-(1,5-dimethylpyrazo…

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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	6.48	-12.59	0	8	0	84	343.387	2	↓ MOL2 SDF SMILES Flexibase

67727538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-3-methyl-9-[2-[5-oxo-2-(2-thienyl)cyclopenten-1-yl]acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-on (1S,6R)-3-methyl-9-[2-[5-oxo-2-(…

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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)	2.28	9.31	-14	0	5	0	58	358.463	3	↓ MOL2 SDF SMILES Flexibase

67740241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-9-[[2-(4-methoxy-1-naphthyl)-5-methyl-oxazol-4-yl]methyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[[2-(4-methoxy-1-napht…

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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)	4.42	7.29	-51.87	2	6	1	69	392.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	5.12	-15.17	1	6	0	68	391.471	4	↓ MOL2 SDF SMILES Flexibase

67740299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,6S)-3-oxo-4,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,3-dihydrobenzimidazol-2-one 5-[(1R,6S)-3-oxo-4,9-diazabicycl…

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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)	0.85	1.35	-17.04	3	7	0	98	300.318	1	↓ MOL2 SDF SMILES Flexibase

67740387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-4-methyl-9-(2-propylthiazole-4-carbonyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-4-methyl-9-(2-propylthia…

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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	6.93	-10.18	0	5	0	54	307.419	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 33368
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 = 33368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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