ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12214105

Analogs

12214107
21626674
21626679

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 2,4-dichloro-N-[2-methyl-1-(9-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)	4.14	-1.12	-7.97	1	4	0	49	411.354	4	↓ MOL2 SDF SMILES Flexibase

12214107

Analogs

21626674
21626679
12214105

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 2,4-dichloro-N-[2-methyl-1-(9-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)	4.14	-0.93	-7.48	1	4	0	49	411.354	4	↓ MOL2 SDF SMILES Flexibase

12214298

Analogs

12214300

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 4-tert-butyl-N-[1-(9-thia-4-azab…

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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)	3.78	-0.38	-9.1	1	4	0	49	370.518	4	↓ MOL2 SDF SMILES Flexibase

12214300

Analogs

12214298

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 4-tert-butyl-N-[1-(9-thia-4-azab…

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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)	3.78	-0.38	-8.34	1	4	0	49	370.518	4	↓ MOL2 SDF SMILES Flexibase

12214414

Analogs

12214416

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 4-bromo-N-[2-methyl-1-(9-thia-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)	3.67	-1.49	-7.84	1	4	0	49	421.36	4	↓ MOL2 SDF SMILES Flexibase

12214416

Analogs

12214414

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 4-bromo-N-[2-methyl-1-(9-thia-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)	3.67	-1.6	-8.23	1	4	0	49	421.36	4	↓ MOL2 SDF SMILES Flexibase

12214704

Analogs

12214706

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trimethoxy-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 3,4,5-trimethoxy-N-[1-(9-thia-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)	1.71	-0.74	-12.13	1	7	0	77	404.488	6	↓ MOL2 SDF SMILES Flexibase

12214706

Analogs

12214704

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trimethoxy-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 3,4,5-trimethoxy-N-[1-(9-thia-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)	1.71	-0.68	-11.37	1	7	0	77	404.488	6	↓ MOL2 SDF SMILES Flexibase

12214710

Analogs

12214712

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 3-methyl-N-[1-(9-thia-4-azabicyc…

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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)	2.50	-1.21	-9.8	1	4	0	49	328.437	3	↓ MOL2 SDF SMILES Flexibase

12214712

Analogs

12214710

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 3-methyl-N-[1-(9-thia-4-azabicyc…

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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)	2.50	-1.16	-8.96	1	4	0	49	328.437	3	↓ MOL2 SDF SMILES Flexibase

12215420

Analogs

12215422

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-4-tert-butyl-benzamide N-[2-methyl-1-(9-thia-4-azabicyc…

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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)	4.56	0.3	-8.1	1	4	0	49	398.572	5	↓ MOL2 SDF SMILES Flexibase

12215422

Analogs

12215420

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-4-tert-butyl-benzamide N-[2-methyl-1-(9-thia-4-azabicyc…

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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)	4.56	0.3	-7.2	1	4	0	49	398.572	5	↓ MOL2 SDF SMILES Flexibase

12215441

Analogs

12215444

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 4-ethoxy-N-[2-methyl-1-(9-thia-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)	3.29	-0.8	-9.04	1	5	0	59	386.517	6	↓ MOL2 SDF SMILES Flexibase

12215444

Analogs

12215441

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 4-ethoxy-N-[2-methyl-1-(9-thia-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)	3.29	-0.79	-9.7	1	5	0	59	386.517	6	↓ MOL2 SDF SMILES Flexibase

12215446

Analogs

12215448
21626853
21626859
31963064
31963067

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 2-fluoro-N-[2-methyl-1-(9-thia-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)	2.97	-0.08	-11.94	1	4	0	49	360.454	4	↓ MOL2 SDF SMILES Flexibase

12215448

Analogs

21626853
21626859
12215446

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 2-fluoro-N-[2-methyl-1-(9-thia-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)	2.97	0	-10.96	1	4	0	49	360.454	4	↓ MOL2 SDF SMILES Flexibase

12215579

Analogs

12215581

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethoxy-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 3,5-dimethoxy-N-[2-methyl-1-(9-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)	2.90	-0.95	-10.82	1	6	0	68	402.516	6	↓ MOL2 SDF SMILES Flexibase

12215581

Analogs

12215579

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethoxy-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 3,5-dimethoxy-N-[2-methyl-1-(9-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)	2.90	-0.81	-9.71	1	6	0	68	402.516	6	↓ MOL2 SDF SMILES Flexibase

12215941

Analogs

12215942

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 4-chloro-N-[1-(9-thia-4-azabicyc…

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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)	2.76	-1.69	-8.65	1	4	0	49	348.855	3	↓ MOL2 SDF SMILES Flexibase

12215942

Analogs

12215941

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 4-chloro-N-[1-(9-thia-4-azabicyc…

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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)	2.76	-1.68	-7.97	1	4	0	49	348.855	3	↓ MOL2 SDF SMILES Flexibase

12215962

Analogs

12215963
21626674
21626679

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 2-chloro-N-[2-methyl-1-(9-thia-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)	3.49	-0.98	-9.57	1	4	0	49	376.909	4	↓ MOL2 SDF SMILES Flexibase

12215963

Analogs

21626674
21626679
12215962

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[2-methyl-1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)propyl]-benzamide 2-chloro-N-[2-methyl-1-(9-thia-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)	3.49	-0.96	-10.13	1	4	0	49	376.909	4	↓ MOL2 SDF SMILES Flexibase

12216134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide N-(9-thia-4-azabicyclo[4.3.0]non…

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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)	1.75	-2.06	-9.82	1	4	0	49	300.383	3	↓ MOL2 SDF SMILES Flexibase

12216136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide 4-tert-butyl-N-(9-thia-4-azabicy…

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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)	3.45	-0.91	-9.08	1	4	0	49	356.491	4	↓ MOL2 SDF SMILES Flexibase

12216137

Analogs

16486387
16486388
16487009
16487010
16487654

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide 3-nitro-N-(9-thia-4-azabicyclo[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)	1.68	-1.54	-14.56	1	7	0	95	345.38	4	↓ MOL2 SDF SMILES Flexibase

12216138

Analogs

10922612

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide 2,4-dichloro-N-(9-thia-4-azabicy…

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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)	3.03	-2.32	-9.17	1	4	0	49	369.273	3	↓ MOL2 SDF SMILES Flexibase

12216140

Analogs

10885962

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide 3,5-dimethyl-N-(9-thia-4-azabicy…

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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)	2.57	-1.41	-9.66	1	4	0	49	328.437	3	↓ MOL2 SDF SMILES Flexibase

12216141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide 2-ethoxy-N-(9-thia-4-azabicyclo[…

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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)	2.68	-1.33	-12.51	1	5	0	59	344.436	5	↓ MOL2 SDF SMILES Flexibase

12216144

Analogs

16486943
16486944

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dichloro-N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide 3,4-dichloro-N-(9-thia-4-azabicy…

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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)	3.03	-2.34	-9.31	1	4	0	49	369.273	3	↓ MOL2 SDF SMILES Flexibase

12216149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-N-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)benzamide 4-ethoxy-N-(9-thia-4-azabicyclo[…

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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)	2.18	-2	-10.16	1	5	0	59	344.436	5	↓ MOL2 SDF SMILES Flexibase

12216794

Analogs

12216795
31964347
31964349

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dimethylsulfamoyl)-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 4-(dimethylsulfamoyl)-N-[1-(9-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)	1.39	-5.51	-14.27	1	7	0	87	421.544	5	↓ MOL2 SDF SMILES Flexibase

12216795

Analogs

31964347
31964349
12216794

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dimethylsulfamoyl)-N-[1-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonyl)ethyl]benzamide 4-(dimethylsulfamoyl)-N-[1-(9-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)	1.39	-5.64	-14.02	1	7	0	87	421.544	5	↓ MOL2 SDF SMILES Flexibase

58306728

Analogs

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Popular Name: 4-chloro-N-[(1S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)butyl]benzamide 4-chloro-N-[(1S)-1-(6,7-dihydro-…

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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	8.9	-8.45	1	4	0	49	376.909	5	↓ MOL2 SDF SMILES Flexibase

58306731

Analogs

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Popular Name: 4-chloro-N-[(1R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)butyl]benzamide 4-chloro-N-[(1R)-1-(6,7-dihydro-…

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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	9.03	-7.03	1	4	0	49	376.909	5	↓ MOL2 SDF SMILES Flexibase

52567429

Analogs

16529684
16529685
16530226
16530227

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Popular Name: N-[(1R)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methyl-propyl]-2-fluoro-b N-[(1R)-1-[(4R)-4-ethyl-6,7-dihy…

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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)	4.04	9.75	-11.08	1	4	0	49	388.508	5	↓ MOL2 SDF SMILES Flexibase

52567430

Analogs

16529684
16529685

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methyl-propyl]-2-fluoro-b N-[(1R)-1-[(4S)-4-ethyl-6,7-dihy…

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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)	4.04	9.72	-11.08	1	4	0	49	388.508	5	↓ MOL2 SDF SMILES Flexibase

52567431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methyl-propyl]-2-fluoro-b N-[(1S)-1-[(4R)-4-ethyl-6,7-dihy…

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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)	4.04	9.87	-11.23	1	4	0	49	388.508	5	↓ MOL2 SDF SMILES Flexibase

52567432

Analogs

16529684
16529685

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Popular Name: N-[(1S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methyl-propyl]-2-fluoro-b N-[(1S)-1-[(4S)-4-ethyl-6,7-dihy…

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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)	4.04	9.82	-10.74	1	4	0	49	388.508	5	↓ MOL2 SDF SMILES Flexibase

52567968

Analogs

16528304
16528305
16528324

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-2-methyl-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]propyl]be 2-chloro-N-[(1R)-2-methyl-1-[(4R…

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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)	4.05	9.53	-9.16	1	4	0	49	390.936	4	↓ MOL2 SDF SMILES Flexibase

52567969

Analogs

16528718
16528719
16528742

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-2-methyl-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]propyl]be 2-chloro-N-[(1R)-2-methyl-1-[(4S…

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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)	4.05	9.52	-9.68	1	4	0	49	390.936	4	↓ MOL2 SDF SMILES Flexibase

52567970

Analogs

16528304
16528305
16528324

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-2-methyl-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]propyl]be 2-chloro-N-[(1S)-2-methyl-1-[(4R…

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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)	4.05	9.06	-8.95	1	4	0	49	390.936	4	↓ MOL2 SDF SMILES Flexibase

52567971

Analogs

16528304
16528305
16528324

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-2-methyl-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]propyl]be 2-chloro-N-[(1S)-2-methyl-1-[(4S…

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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)	4.05	9.34	-9.31	1	4	0	49	390.936	4	↓ MOL2 SDF SMILES Flexibase

65540586

Analogs

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Popular Name: N-[(1S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)butyl]-3-(dimethylsulfamoyl)-4-methoxy-be N-[(1S)-1-(6,7-dihydro-4H-thieno…

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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	6.25	-18.25	1	8	0	96	479.624	8	↓ MOL2 SDF SMILES Flexibase

65540589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)butyl]-3-(dimethylsulfamoyl)-4-methoxy-be N-[(1R)-1-(6,7-dihydro-4H-thieno…

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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	6.39	-16.73	1	8	0	96	479.624	8	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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