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ZINC Item

Suppliers, Protomers, & Similar Substances

10506326

Analogs

10507090
10507901
25804878
25885856
26326321

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylaminophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-ca N-(4-acetylaminophenyl)-3-(2-fur…

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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)	2.60	-0.2	-20.26	2	8	0	102	403.442	5	↓ MOL2 SDF SMILES Flexibase

10506508

Analogs

10507521
31310250
31310253

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,5-dimethylphenyl)-3-(2-fury…

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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)	4.21	1.79	-11.3	1	6	0	72	374.444	4	↓ MOL2 SDF SMILES Flexibase

10506747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(4-acetylphenyl)-3-(2-furyl)-9…

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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	1.4	-17.02	1	7	0	90	388.427	5	↓ MOL2 SDF SMILES Flexibase

10507090

Analogs

25804878
25885856
26326321
45667417
10506326

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-phenyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 3-(2-furyl)-9-isopropyl-N-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)	3.39	0.91	-11.36	1	6	0	72	346.39	4	↓ MOL2 SDF SMILES Flexibase

10507106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxam N-(2-bromophenyl)-3-(2-furyl)-9-…

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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)	4.15	0.39	-9.44	1	6	0	72	425.286	4	↓ MOL2 SDF SMILES Flexibase

10507227

Analogs

10507521
31310250
31310253

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(m-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 3-(2-furyl)-9-isopropyl-N-(m-tol…

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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)	3.81	1.23	-11.23	1	6	0	72	360.417	4	↓ MOL2 SDF SMILES Flexibase

10507301

Analogs

10507626
10507886
22134313
25885856
26326321

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(o-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide 3-(2-furyl)-9-isopropyl-N-(o-tol…

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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)	3.79	1.46	-11.22	1	6	0	72	360.417	4	↓ MOL2 SDF SMILES Flexibase

10507360

Analogs

10511420

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(3-methoxyphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox 3-(2-furyl)-9-isopropyl-N-(3-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)	3.42	0.93	-14.3	1	7	0	82	376.416	5	↓ MOL2 SDF SMILES Flexibase

10507431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(2-methoxyphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carbox 3-(2-furyl)-9-isopropyl-N-(2-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)	3.39	1.06	-11.13	1	7	0	82	376.416	5	↓ MOL2 SDF SMILES Flexibase

10507521

Analogs

31310250
31310253
10506508
10507227

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dimethylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,3-dimethylphenyl)-3-(2-fury…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	1.69	-11.37	1	6	0	72	374.444	4	↓ MOL2 SDF SMILES Flexibase

10507626

Analogs

10507886
12985460
22134313
25885856
10507301

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,4-dimethylphenyl)-3-(2-fury…

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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)	4.21	1.79	-11.21	1	6	0	72	374.444	4	↓ MOL2 SDF SMILES Flexibase

10507722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(4-fluorophenyl)-3-(2-furyl)-9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	1.65	-11.63	1	6	0	72	364.38	4	↓ MOL2 SDF SMILES Flexibase

10507819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(2-chlorophenyl)-3-(2-furyl)-9…

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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)	4.01	0.94	-9.57	1	6	0	72	380.835	4	↓ MOL2 SDF SMILES Flexibase

10507886

Analogs

12985460
22134313
10507301
10507626

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(2,4,6-trimethylphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5- 3-(2-furyl)-9-isopropyl-N-(2,4,6…

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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)	3.65	11.19	-10.86	1	6	0	73	388.471	4	↓ MOL2 SDF SMILES Flexibase

10507901

Analogs

25804878
25885856
26326321
45667417
10506326

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5- N-(4-dimethylaminophenyl)-3-(2-f…

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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	0.95	-12.15	1	7	0	76	389.459	5	↓ MOL2 SDF SMILES Flexibase

10508148

Analogs

10513142
10660589
11211481

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethyl-6-methyl-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene- N-(2-ethyl-6-methyl-phenyl)-3-(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)	3.72	1.99	-10.41	1	6	0	72	388.471	5	↓ MOL2 SDF SMILES Flexibase

10508193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(3-methylsulfanylphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5 3-(2-furyl)-9-isopropyl-N-(3-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)	3.79	0.55	-13.97	1	6	0	72	392.484	5	↓ MOL2 SDF SMILES Flexibase

10508346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-N-(2-iodophenyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxami 3-(2-furyl)-N-(2-iodophenyl)-9-i…

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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	0.35	-8.98	1	6	0	72	472.286	4	↓ MOL2 SDF SMILES Flexibase

10508525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen N-(5-chloro-2-methoxy-phenyl)-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)	4.05	0.9	-11.73	1	7	0	82	410.861	5	↓ MOL2 SDF SMILES Flexibase

10508803

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.56	2.04	-13.84	1	8	0	99	404.426	6	↓ MOL2 SDF SMILES Flexibase

10509006

Analogs

10511151
25802545

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(3,4,5-trimethoxyphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5 3-(2-furyl)-9-isopropyl-N-(3,4,5…

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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)	3.02	1.68	-15.51	1	9	0	100	436.468	7	↓ MOL2 SDF SMILES Flexibase

10509159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methyl-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene N-(4-chloro-2-methyl-phenyl)-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)	4.44	1.32	-10.8	1	6	0	72	394.862	4	↓ MOL2 SDF SMILES Flexibase

10509206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxa N-(2-fluorophenyl)-3-(2-furyl)-9…

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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)	3.50	1.7	-10.08	1	6	0	72	364.38	4	↓ MOL2 SDF SMILES Flexibase

10509238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-methyl-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene N-(3-chloro-2-methyl-phenyl)-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)	4.42	1.31	-10.02	1	6	0	72	394.862	4	↓ MOL2 SDF SMILES Flexibase

10509895

Analogs

11222357
11222832

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-carbamoylphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carb N-(4-carbamoylphenyl)-3-(2-furyl…

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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)	2.20	-1.8	-15.73	3	8	0	116	389.415	5	↓ MOL2 SDF SMILES Flexibase

10509981

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.93	2.01	-13.62	1	8	0	99	418.453	7	↓ MOL2 SDF SMILES Flexibase

10510074

Analogs

11206468

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methyl-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene N-(2-chloro-4-methyl-phenyl)-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)	4.44	1.27	-9.29	1	6	0	72	394.862	4	↓ MOL2 SDF SMILES Flexibase

10510442

Analogs

25128454

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylsulfamoyl)phenyl]-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetra N-[3-(dimethylsulfamoyl)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)	2.67	-3.21	-20.74	1	9	0	110	453.524	6	↓ MOL2 SDF SMILES Flexibase

10510528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxam N-(4-cyanophenyl)-3-(2-furyl)-9-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	2.29	-14.11	1	7	0	96	371.4	4	↓ MOL2 SDF SMILES Flexibase

10510666

Analogs

10513142
11211481

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(2-isopropylphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carb 3-(2-furyl)-9-isopropyl-N-(2-iso…

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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)	4.38	2.03	-10.69	1	6	0	72	388.471	5	↓ MOL2 SDF SMILES Flexibase

10510757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(2,3,4-trifluorophenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5- 3-(2-furyl)-9-isopropyl-N-(2,3,4…

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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)	3.73	3.16	-9.98	1	6	0	72	400.36	4	↓ MOL2 SDF SMILES Flexibase

10510823

Analogs

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Popular Name: N-(2,4-difluorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,4-difluorophenyl)-3-(2-fury…

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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)	3.64	2.43	-8.83	1	6	0	72	382.37	4	↓ MOL2 SDF SMILES Flexibase

10510880

Analogs

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Popular Name: N-(2,5-difluorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,5-difluorophenyl)-3-(2-fury…

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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)	3.64	2.44	-10.61	1	6	0	72	382.37	4	↓ MOL2 SDF SMILES Flexibase

10510993

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene- N-(4-bromo-2-fluoro-phenyl)-3-(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)	4.29	0.93	-8.54	1	6	0	72	443.276	4	↓ MOL2 SDF SMILES Flexibase

10511076

Analogs

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Popular Name: N-(2-chloro-4-fluoro-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene N-(2-chloro-4-fluoro-phenyl)-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)	4.16	1.67	-8.5	1	6	0	72	398.825	4	↓ MOL2 SDF SMILES Flexibase

10511094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dichlorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(2,3-dichlorophenyl)-3-(2-fury…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	0.81	-9.16	1	6	0	72	415.28	4	↓ MOL2 SDF SMILES Flexibase

10511128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-car N-(3,4-difluorophenyl)-3-(2-fury…

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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)	3.64	2.38	-14.63	1	6	0	72	382.37	4	↓ MOL2 SDF SMILES Flexibase

10511151

Analogs

25802545
10509006

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-ca N-(3,4-dimethoxyphenyl)-3-(2-fur…

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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	1.25	-14.06	1	8	0	91	406.442	6	↓ MOL2 SDF SMILES Flexibase

10511224

Analogs

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Popular Name: dimethyl dimethyl

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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)	3.65	3.18	-16.33	1	10	0	125	462.462	8	↓ MOL2 SDF SMILES Flexibase

10511420

Analogs

10507360

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-ca N-(3,5-dimethoxyphenyl)-3-(2-fur…

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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	0.95	-13.76	1	8	0	91	406.442	6	↓ MOL2 SDF SMILES Flexibase

10511539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-fluoro-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene N-(4-chloro-2-fluoro-phenyl)-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)	4.16	1.54	-8.56	1	6	0	72	398.825	4	↓ MOL2 SDF SMILES Flexibase

10511610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-fluoro-2-methyl-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene N-(5-fluoro-2-methyl-phenyl)-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)	3.93	2.2	-13.25	1	6	0	72	378.407	4	↓ MOL2 SDF SMILES Flexibase

10511984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(2-methoxy-5-methyl-phenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen 3-(2-furyl)-9-isopropyl-N-(2-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)	3.82	1.38	-11.28	1	7	0	82	390.443	5	↓ MOL2 SDF SMILES Flexibase

10512266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-ca N-(2,5-dimethoxyphenyl)-3-(2-fur…

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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	1.06	-13.48	1	8	0	91	406.442	6	↓ MOL2 SDF SMILES Flexibase

10513142

Analogs

10508148
10510666

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(2-isopropyl-6-methyl-phenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetra 3-(2-furyl)-9-isopropyl-N-(2-iso…

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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)	3.84	2.31	-10.36	1	6	0	72	402.498	5	↓ MOL2 SDF SMILES Flexibase

10513827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl)-9-isopropyl-N-(2-methylsulfanylphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5 3-(2-furyl)-9-isopropyl-N-(2-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)	3.77	0.81	-10.8	1	6	0	72	392.484	5	↓ MOL2 SDF SMILES Flexibase

10515174

Analogs

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Popular Name: N-[5-(dimethylsulfamoyl)-2-methyl-phenyl]-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3 N-[5-(dimethylsulfamoyl)-2-methy…

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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)	3.08	-2.65	-18.7	1	9	0	110	467.551	6	↓ MOL2 SDF SMILES Flexibase

10515229

Analogs

25128454

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylsulfamoyl)-4-methyl-phenyl]-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3 N-[3-(dimethylsulfamoyl)-4-methy…

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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)	3.08	-2.65	-16.34	1	9	0	110	467.551	6	↓ MOL2 SDF SMILES Flexibase

10516028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-methyl-phenyl)-3-(2-furyl)-9-isopropyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene- N-(2-bromo-4-methyl-phenyl)-3-(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)	4.57	0.71	-9.16	1	6	0	72	439.313	4	↓ MOL2 SDF SMILES Flexibase

22358444

Analogs

36616368

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-6-(2-furyl)-1,3-dimethyl-N-phenyl-pyrazolo[5,4-b]pyridine-4-carboxamide N-butyl-6-(2-furyl)-1,3-dimethyl…

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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)	4.55	11.44	-10.59	0	6	0	64	388.471	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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