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ZINC Item

Suppliers, Protomers, & Similar Substances

13544246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-ethoxyphenyl)-7-methoxy-2-(3-pyridyl)-1H-1,3,4-benzotriazepine 5-(4-ethoxyphenyl)-7-methoxy-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)	4.52	8.67	-9.9	1	6	0	73	372.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	9.15	-29.7	2	6	1	74	373.436	5	↓ MOL2 SDF SMILES Flexibase

13544254

Analogs

6520674

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methoxyphenyl)-2-(3-pyridyl)-1H-1,3,4-benzotriazepine 5-(4-methoxyphenyl)-2-(3-pyridyl…

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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)	4.11	8.48	-9.94	1	5	0	64	328.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	8.93	-28.22	2	5	1	65	329.383	3	↓ MOL2 SDF SMILES Flexibase

13544372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-2-(p-tolyl)-5-(4-pyridyl)-1H-1,3,4-benzotriazepine 7-bromo-2-(p-tolyl)-5-(4-pyridyl…

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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)	5.07	10.47	-6.57	1	4	0	54	391.272	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.07	11.54	-88.36	3	4	2	57	393.288	2	↓ MOL2 SDF SMILES Flexibase

4168536

Analogs

4168545
6821894

Draw Identity 99% 90% 80% 70%

Popular Name: 9-bromo-3-phenyl-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-bromo-3-phenyl-6-(2-thienyl)-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)	5.69	-1.82	-7.23	1	3	0	41	382.286	2	↓ MOL2 SDF SMILES Flexibase

4168542

Analogs

6821898
6844181

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-3-(p-tolyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-methyl-3-(p-tolyl)-6-(2-thieny…

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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)	5.78	-0.41	-8.98	1	3	0	41	331.444	2	↓ MOL2 SDF SMILES Flexibase

4168545

Analogs

6821894
4168536

Draw Identity 99% 90% 80% 70%

Popular Name: 9-bromo-3-(p-tolyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-bromo-3-(p-tolyl)-6-(2-thienyl…

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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)	6.14	-1.5	-7.07	1	3	0	41	396.313	2	↓ MOL2 SDF SMILES Flexibase

4168546

Analogs

6821901

Draw Identity 99% 90% 80% 70%

Popular Name: 9-chloro-3-(p-tolyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-chloro-3-(p-tolyl)-6-(2-thieny…

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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)	6.01	-0.89	-7.14	1	3	0	41	351.862	2	↓ MOL2 SDF SMILES Flexibase

4168548

Analogs

6821904

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-3-(p-tolyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-fluoro-3-(p-tolyl)-6-(2-thieny…

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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)	4.52	0	-7.4	1	3	0	41	335.407	2	↓ MOL2 SDF SMILES Flexibase

4168550

Analogs

6190773
6190903
6821895
6844185
6844187

Draw Identity 99% 90% 80% 70%

Popular Name: 9-isopropyl-3-(p-tolyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-isopropyl-3-(p-tolyl)-6-(2-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)	6.84	0.06	-8.38	1	3	0	41	359.498	3	↓ MOL2 SDF SMILES Flexibase

4168552

Analogs

4168592
6844185
6844187

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-3-(4-tert-butylphenyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-methyl-3-(4-tert-butylphenyl)-…

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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)	7.04	0.42	-8.45	1	3	0	41	373.525	3	↓ MOL2 SDF SMILES Flexibase

4168561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-bromophenyl)-6-(2-thienyl)-…

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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)	5.72	-1.82	-7.62	1	3	0	41	382.286	2	↓ MOL2 SDF SMILES Flexibase

4168562

Analogs

6844178

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-9-methyl-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-bromophenyl)-9-methyl-6-(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)	6.14	-1.5	-7.63	1	3	0	41	396.313	2	↓ MOL2 SDF SMILES Flexibase

4168565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-9-fluoro-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 3-(4-bromophenyl)-9-fluoro-6-(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)	4.88	-1.08	-6.39	1	3	0	41	400.276	2	↓ MOL2 SDF SMILES Flexibase

4168567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-chlorophenyl)-6-(2-thienyl)…

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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)	5.59	-1.21	-7.77	1	3	0	41	337.835	2	↓ MOL2 SDF SMILES Flexibase

4168569

Analogs

6844189

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-9-methyl-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-chlorophenyl)-9-methyl-6-(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)	6.01	-0.88	-7.71	1	3	0	41	351.862	2	↓ MOL2 SDF SMILES Flexibase

4168571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-chloro-3-(4-chlorophenyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 9-chloro-3-(4-chlorophenyl)-6-(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)	6.24	-1.35	-6.23	1	3	0	41	372.28	2	↓ MOL2 SDF SMILES Flexibase

4168576

Analogs

6844190

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-9-methyl-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-fluorophenyl)-9-methyl-6-(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)	5.50	0	-8	1	3	0	41	335.407	2	↓ MOL2 SDF SMILES Flexibase

4168581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-bromo-3-(4-fluorophenyl)-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 9-bromo-3-(4-fluorophenyl)-6-(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)	5.86	-1.08	-6.49	1	3	0	41	400.276	2	↓ MOL2 SDF SMILES Flexibase

4168592

Analogs

6844185
6844187
4168552

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-isopropylphenyl)-9-methyl-6-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-isopropylphenyl)-9-methyl-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)	6.84	0.06	-8.53	1	3	0	41	359.498	3	↓ MOL2 SDF SMILES Flexibase

4168608

Analogs

6556904

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-methyl-2-furyl)-3-phenyl-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 6-(5-methyl-2-furyl)-3-phenyl-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)	4.49	0.15	-9.76	1	4	0	54	301.349	2	↓ MOL2 SDF SMILES Flexibase

4168611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-bromo-6-(5-methyl-2-furyl)-3-(2-thienyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 9-bromo-6-(5-methyl-2-furyl)-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)	5.06	-1.67	-8.06	1	4	0	54	386.274	2	↓ MOL2 SDF SMILES Flexibase

4168615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-6-(5-methyl-2-furyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 3-(4-bromophenyl)-6-(5-methyl-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)	5.30	-0.61	-8.32	1	4	0	54	380.245	2	↓ MOL2 SDF SMILES Flexibase

4168616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-9-methyl-6-(5-methyl-2-furyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaen 3-(4-bromophenyl)-9-methyl-6-(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)	5.72	-0.29	-8.25	1	4	0	54	394.272	2	↓ MOL2 SDF SMILES Flexibase

4168619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-9-methyl-6-(5-methyl-2-furyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentae 3-(4-chlorophenyl)-9-methyl-6-(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)	5.59	0.32	-8.41	1	4	0	54	349.821	2	↓ MOL2 SDF SMILES Flexibase

4168620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-chloro-3-(4-chlorophenyl)-6-(5-methyl-2-furyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaen 9-chloro-3-(4-chlorophenyl)-6-(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)	5.82	-0.15	-6.97	1	4	0	54	370.239	2	↓ MOL2 SDF SMILES Flexibase

4168623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-bromo-3-(4-fluorophenyl)-6-(5-methyl-2-furyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 9-bromo-3-(4-fluorophenyl)-6-(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)	5.44	0.13	-7.19	1	4	0	54	398.235	2	↓ MOL2 SDF SMILES Flexibase

4168624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-chloro-3-(4-fluorophenyl)-6-(5-methyl-2-furyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaen 9-chloro-3-(4-fluorophenyl)-6-(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)	5.31	0.74	-7.25	1	4	0	54	353.784	2	↓ MOL2 SDF SMILES Flexibase

4168662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-9-methyl-3-phenyl-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 6-(4-fluorophenyl)-9-methyl-3-ph…

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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)	5.71	0.67	-7.3	1	3	0	41	329.378	2	↓ MOL2 SDF SMILES Flexibase

4168665

Analogs

4168693

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-6-(4-fluorophenyl)-3-phenyl-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-fluoro-6-(4-fluorophenyl)-3-ph…

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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)	4.46	1.09	-6	1	3	0	41	333.341	2	↓ MOL2 SDF SMILES Flexibase

4168666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-9-methoxy-3-(p-tolyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 6-(4-fluorophenyl)-9-methoxy-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)	5.77	0.69	-7.51	1	4	0	50	359.404	3	↓ MOL2 SDF SMILES Flexibase

4168667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-6-(4-fluorophenyl)-3-(p-tolyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 9-fluoro-6-(4-fluorophenyl)-3-(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)	4.90	1.41	-5.91	1	3	0	41	347.368	2	↓ MOL2 SDF SMILES Flexibase

4168682

Analogs

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Popular Name: 3-(4-bromophenyl)-6-(4-fluorophenyl)-9-methyl-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-bromophenyl)-6-(4-fluorophe…

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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)	6.52	-0.08	-6.13	1	3	0	41	408.274	2	↓ MOL2 SDF SMILES Flexibase

4168683

Analogs

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Popular Name: 3-(4-chlorophenyl)-6-(4-fluorophenyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-chlorophenyl)-6-(4-fluoroph…

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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)	5.97	0.2	-6.4	1	3	0	41	349.796	2	↓ MOL2 SDF SMILES Flexibase

4168685

Analogs

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Popular Name: 3-(4-chlorophenyl)-6-(4-fluorophenyl)-9-methyl-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3-(4-chlorophenyl)-6-(4-fluoroph…

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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)	6.39	0.53	-6.12	1	3	0	41	363.823	2	↓ MOL2 SDF SMILES Flexibase

4168686

Analogs

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Popular Name: 3-(4-chlorophenyl)-6-(4-fluorophenyl)-9-methoxy-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaen 3-(4-chlorophenyl)-6-(4-fluoroph…

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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)	6.00	0.22	-6.64	1	4	0	50	379.822	3	↓ MOL2 SDF SMILES Flexibase

4168690

Analogs

4129721

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Popular Name: 3,6-bis(4-fluorophenyl)-9-methoxy-2,4,5-triazabicyclo[5.4.0]undeca-2,5,8,10,12-pentaene 3,6-bis(4-fluorophenyl)-9-methox…

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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)	5.48	1.11	-6.92	1	4	0	50	363.367	3	↓ MOL2 SDF SMILES Flexibase

4168692

Analogs

4129727

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Popular Name: 9-chloro-3,6-bis(4-fluorophenyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 9-chloro-3,6-bis(4-fluorophenyl)…

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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)	6.11	0.94	-5.29	1	3	0	41	367.786	2	↓ MOL2 SDF SMILES Flexibase

4168693

Analogs

4129730
4168665

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-3,6-bis(4-fluorophenyl)-2,4,5-triazabicyclo[5.4.0]undeca-2,5,7,9,11-pentaene 9-fluoro-3,6-bis(4-fluorophenyl)…

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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)	4.62	1.83	-5.64	1	3	0	41	351.331	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 149111
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 = 149111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=149111&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "149111"        

    });
</script>

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