ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5561430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethylcyclohexyl)carbamoylmethyl (2,3-dimethylcyclohexyl)carbamoy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.98	-0.7	-20.32	3	9	0	124	402.499	7	↓ MOL2 SDF SMILES Flexibase

5561434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethylcyclohexyl)carbamoylmethyl (2,3-dimethylcyclohexyl)carbamoy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.98	-0.57	-20.46	3	9	0	124	402.499	7	↓ MOL2 SDF SMILES Flexibase

5561438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethylcyclohexyl)carbamoylmethyl (2,3-dimethylcyclohexyl)carbamoy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.98	0.03	-19.73	3	9	0	124	402.499	7	↓ MOL2 SDF SMILES Flexibase

5561441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethylcyclohexyl)carbamoylmethyl (2,3-dimethylcyclohexyl)carbamoy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.98	-0.52	-20.32	3	9	0	124	402.499	7	↓ MOL2 SDF SMILES Flexibase

5561579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cycloheptylcarbamoylmethyl cycloheptylcarbamoylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	-1.61	-20.51	3	9	0	124	388.472	7	↓ MOL2 SDF SMILES Flexibase

5561729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylcyclohexyl)carbamoylmethyl (2-methylcyclohexyl)carbamoylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.74	-0.35	-20.02	3	9	0	124	388.472	7	↓ MOL2 SDF SMILES Flexibase

5561733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylcyclohexyl)carbamoylmethyl (2-methylcyclohexyl)carbamoylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.74	-0.9	-20.51	3	9	0	124	388.472	7	↓ MOL2 SDF SMILES Flexibase

5561737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylcyclohexyl)carbamoylmethyl (2-methylcyclohexyl)carbamoylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.74	-0.9	-20.53	3	9	0	124	388.472	7	↓ MOL2 SDF SMILES Flexibase

5561740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methylcyclohexyl)carbamoylmethyl (2-methylcyclohexyl)carbamoylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.74	-0.35	-20.07	3	9	0	124	388.472	7	↓ MOL2 SDF SMILES Flexibase

5561758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylphenoxy)ethyl 2-(4-methylphenoxy)ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	0.55	-17.53	2	8	0	104	369.425	8	↓ MOL2 SDF SMILES Flexibase

5561825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-cyanophenyl)methyl (3-cyanophenyl)methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.81	1.86	-19.61	2	8	0	119	350.382	6	↓ MOL2 SDF SMILES Flexibase

6728608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-(4-methoxyphenyl)-acetamid N-(2,4-dimethyl-1,5,7,9-tetrazab…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	0.61	-25.28	1	7	0	81	311.345	4	↓ MOL2 SDF SMILES Flexibase

7723219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetra [4-(2-fluorophenyl)sulfonylpiper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.52	-3.61	-22.88	0	9	0	100	404.427	3	↓ MOL2 SDF SMILES Flexibase

8009784

Analogs

25086108

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-3-(2,4-dimethyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4 N-[(3,5-dimethyl-1-phenyl-pyrazo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.97	2.31	-19.64	0	8	0	81	417.517	6	↓ MOL2 SDF SMILES Flexibase

8271549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-[3-(2,4-dimethyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)propanoyl]benzoh 2-chloro-N'-[3-(2,4-dimethyl-1,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.66	-2.26	-20.68	2	8	0	101	372.816	5	↓ MOL2 SDF SMILES Flexibase

8980819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(3,4-dichlorophenyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.85	-1.54	-20.93	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dimethylphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,6-dimethylphenyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-0.36	-19.2	1	6	0	72	313.386	4	↓ MOL2 SDF SMILES Flexibase

8980827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetam N-(4-bromo-2-fluoro-phenyl)-2-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-1.24	-17.13	1	6	0	72	382.218	4	↓ MOL2 SDF SMILES Flexibase

8980831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)aceta N-(2-chloro-4-fluoro-phenyl)-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.33	-0.5	-17.03	1	6	0	72	337.767	4	↓ MOL2 SDF SMILES Flexibase

8980834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methoxyphenyl)ethyl]-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)aceta N-[2-(4-methoxyphenyl)ethyl]-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.73	-1.91	-22.13	1	7	0	81	343.412	7	↓ MOL2 SDF SMILES Flexibase

8980840

Analogs

8762509

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-diethylphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,6-diethylphenyl)-2-(2,6,7,9…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.36	0.04	-19.14	1	6	0	72	341.44	6	↓ MOL2 SDF SMILES Flexibase

8980849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(4-fluorophenyl)-2-(2,6,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.73	-0.52	-19.81	1	6	0	72	303.322	4	↓ MOL2 SDF SMILES Flexibase

8980850

Analogs

29918358

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzhydryl-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-benzhydryl-2-(2,6,7,9-tetrazab…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.04	-0.76	-20.3	1	6	0	72	375.457	6	↓ MOL2 SDF SMILES Flexibase

8980856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.11	-0.17	-21.97	1	8	0	98	357.395	7	↓ MOL2 SDF SMILES Flexibase

8980858

Analogs

8980873

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,4-dichlorophenyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.85	-1.39	-16.85	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,3-dichlorophenyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.82	-1.38	-17.42	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)aceta N-(4-chloro-2-fluoro-phenyl)-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.33	-0.63	-17.11	1	6	0	72	337.767	4	↓ MOL2 SDF SMILES Flexibase

8980870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)-N-(2,4,6-trimethylphenyl)-acetami 2-(2,6,7,9-tetrazabicyclo[4.3.0]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.83	-0.06	-19.25	1	6	0	72	327.413	4	↓ MOL2 SDF SMILES Flexibase

8980873

Analogs

8980858

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,6-dichlorophenyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.82	-1.16	-20.09	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-methyl-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetam N-(2-bromo-4-methyl-phenyl)-2-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	-1.47	-17.75	1	6	0	72	378.255	4	↓ MOL2 SDF SMILES Flexibase

8980879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(4-acetylphenyl)-2-(2,6,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.46	-0.83	-22.18	1	7	0	89	327.369	5	↓ MOL2 SDF SMILES Flexibase

8980885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethoxyphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(4-ethoxyphenyl)-2-(2,6,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	-1.23	-20.92	1	7	0	81	329.385	6	↓ MOL2 SDF SMILES Flexibase

8980889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-cycloheptyl-2-(2,6,7,9-tetraza…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-2.31	-18.57	1	6	0	72	305.407	4	↓ MOL2 SDF SMILES Flexibase

8980893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.80	0.54	-22.11	1	8	0	102	359.411	7	↓ MOL2 SDF SMILES Flexibase

8980894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(3-fluorophenyl)-2-(2,6,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-0.52	-21.94	1	6	0	72	303.322	4	↓ MOL2 SDF SMILES Flexibase

8980900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)ac N-[2-(2,4-dichlorophenyl)ethyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.96	-2.23	-20.97	1	6	0	72	382.276	6	↓ MOL2 SDF SMILES Flexibase

8980907

Analogs

8980909
8980912
12693712

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methylcyclohexyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2-methylcyclohexyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.01	-1.06	-18.05	1	6	0	72	305.407	4	↓ MOL2 SDF SMILES Flexibase

8980909

Analogs

8980912
12693712
8980907

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methylcyclohexyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2-methylcyclohexyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.01	-1.6	-18.54	1	6	0	72	305.407	4	↓ MOL2 SDF SMILES Flexibase

8980912

Analogs

12693712
8980907
8980909

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methylcyclohexyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2-methylcyclohexyl)-2-(2,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.01	-1.05	-18.05	1	6	0	72	305.407	4	↓ MOL2 SDF SMILES Flexibase

8980993

Analogs

13163783

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3,5-dimethyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)sulfanyl]acetyl]amino-N-( 2-[2-[(3,5-dimethyl-2,6,7,9-tetr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	-1.84	-21.43	2	8	0	101	460.563	7	↓ MOL2 SDF SMILES Flexibase

9134789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(2-chlorophenyl)methyl]-2,4-dimethyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]-N 2-[3-[(2-chlorophenyl)methyl]-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.27	0.59	-21.31	1	6	0	72	423.879	5	↓ MOL2 SDF SMILES Flexibase

9284401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-azepan-2-ylideneaminosulfonylphenyl)-2-[(2,4-dimethyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8 N-(3-azepan-2-ylideneaminosulfon…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.61	8.5	-31.7	2	10	0	131	487.611	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.61	8.71	-29.64	2	10	0	131	487.611	6	↓ MOL2 SDF SMILES Flexibase

40129574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[4-(4-fluorophenyl)-5-methyl-thiazol-2-yl]ac 2-(5,7-dimethyl-[1,2,4]triazolo[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.70	11.02	-23.73	1	7	0	85	396.451	4	↓ MOL2 SDF SMILES Flexibase

40129608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-ethyl-am N-[(4-chlorophenyl)methyl]-2-[[2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	10.65	-27	1	8	0	92	414.897	7	↓ MOL2 SDF SMILES Flexibase

9560712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-hydroxy-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)benzenesulfonamide N-(2-hydroxy-4-methyl-1,5,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.88	5.05	-45.28	1	8	-1	112	304.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	-4.58	-40.23	1	8	-1	111	304.311	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	5.73	-131.42	0	8	-2	114	303.303	3	↓ MOL2 SDF SMILES Flexibase

9560715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-hydroxy-3-methyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-3,4-dimethyl-benzenesu N-(5-hydroxy-3-methyl-2,6,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.93	-47.61	1	8	-1	112	332.365	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	-4.03	-41.16	1	8	-1	111	332.365	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	6.97	-110.75	0	8	-2	114	331.357	3	↓ MOL2 SDF SMILES Flexibase

9560716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-hydroxy-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)-3,4-dimethoxy-benzenes N-(2-hydroxy-4-methyl-1,5,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.53	-4.78	-19.24	2	10	0	127	365.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	-4.24	-39.55	1	10	-1	130	364.363	5	↓ MOL2 SDF SMILES Flexibase

9560717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-5-bromo-N-(2-hydroxy-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)-indol 1-acetyl-5-bromo-N-(2-hydroxy-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.05	8.58	-137.55	0	10	-2	135	465.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	-4.31	-61.17	1	10	-1	131	466.297	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	8.49	-63.66	1	10	-1	133	466.297	3	↓ MOL2 SDF SMILES Flexibase

9560722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-hydroxy-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)-4-isobutyl-benzenesulf N-(2-hydroxy-4-methyl-1,5,7,9-te…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.27	-46.12	1	8	-1	112	360.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	-3.7	-40.01	1	8	-1	111	360.419	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	8.36	-108.64	0	8	-2	114	359.411	5	↓ MOL2 SDF SMILES Flexibase

9560724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-(5-hydroxy-3-methyl-8-propyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-benze 4-bromo-N-(5-hydroxy-3-methyl-8-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.85	-5.86	-14.65	2	8	0	109	426.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	-5.31	-35.29	1	8	-1	111	425.288	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1393
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 = 1393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1393&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": "1393"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations