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

62824849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-iodo-2-[[(2S)-tetrahydropyran-2-yl]methylcarbamoylamino]benzoic 5-iodo-2-[[(2S)-tetrahydropyran-…

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)	3.43	5.94	-42.65	2	6	-1	90	403.196	4	↓ MOL2 SDF SMILES Flexibase

62824850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-iodo-2-[[(2R)-tetrahydropyran-2-yl]methylcarbamoylamino]benzoic 5-iodo-2-[[(2R)-tetrahydropyran-…

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)	3.43	6	-43.82	2	6	-1	90	403.196	4	↓ MOL2 SDF SMILES Flexibase

62827321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[(2S)-tetrahydropyran-2-yl]methylcarbamoylamino]benzoic 3-bromo-2-[[(2S)-tetrahydropyran…

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)	3.13	5.43	-48.08	2	6	-1	90	356.196	4	↓ MOL2 SDF SMILES Flexibase

62827322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[(2R)-tetrahydropyran-2-yl]methylcarbamoylamino]benzoic 3-bromo-2-[[(2R)-tetrahydropyran…

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)	3.13	5.49	-46.26	2	6	-1	90	356.196	4	↓ MOL2 SDF SMILES Flexibase

63009518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[[(2S)-tetrahydropyran-2-yl]methylcarbamoylamino]benzoic 3-fluoro-4-[[(2S)-tetrahydropyra…

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	4.63	-48.65	2	6	-1	90	295.29	4	↓ MOL2 SDF SMILES Flexibase

63009519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[[(2R)-tetrahydropyran-2-yl]methylcarbamoylamino]benzoic 3-fluoro-4-[[(2R)-tetrahydropyra…

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	4.69	-48.63	2	6	-1	90	295.29	4	↓ MOL2 SDF SMILES Flexibase

48950543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenyl)-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-(3-aminophenyl)-1-methyl-1-[[(…

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)	1.62	4.59	-12.33	3	5	0	68	263.341	3	↓ MOL2 SDF SMILES Flexibase

48950545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenyl)-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-(3-aminophenyl)-1-methyl-1-[[(…

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)	1.62	4.38	-9.04	3	5	0	68	263.341	3	↓ MOL2 SDF SMILES Flexibase

48950547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-(4-aminophenyl)-1-methyl-1-[[(…

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)	1.65	4.59	-12.45	3	5	0	68	263.341	3	↓ MOL2 SDF SMILES Flexibase

48950549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-(4-aminophenyl)-1-methyl-1-[[(…

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)	1.65	4.37	-9.25	3	5	0	68	263.341	3	↓ MOL2 SDF SMILES Flexibase

48950716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(aminomethyl)phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[4-(aminomethyl)phenyl]-1-meth…

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)	1.75	4.75	-52.07	4	5	1	69	278.376	4	↓ MOL2 SDF SMILES Flexibase

48950718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(aminomethyl)phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[4-(aminomethyl)phenyl]-1-meth…

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)	1.75	4.54	-48.97	4	5	1	69	278.376	4	↓ MOL2 SDF SMILES Flexibase

48950720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(aminomethyl)phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[3-(aminomethyl)phenyl]-1-meth…

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	4.79	-56.56	4	5	1	69	278.376	4	↓ MOL2 SDF SMILES Flexibase

48950722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(aminomethyl)phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[3-(aminomethyl)phenyl]-1-meth…

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	4.54	-53.96	4	5	1	69	278.376	4	↓ MOL2 SDF SMILES Flexibase

48951126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]carbamoyl]amino]benzoic 3-[[methyl-[[(2S)-tetrahydropyra…

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)	2.46	7.28	-69.28	1	6	-1	82	291.327	4	↓ MOL2 SDF SMILES Flexibase

48951128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]carbamoyl]amino]benzoic 3-[[methyl-[[(2R)-tetrahydropyra…

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)	2.46	7.07	-64.95	1	6	-1	82	291.327	4	↓ MOL2 SDF SMILES Flexibase

48951202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]carbamoyl]amino]benzoic 2-[[methyl-[[(2S)-tetrahydropyra…

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	7.69	-50.38	1	6	-1	82	291.327	4	↓ MOL2 SDF SMILES Flexibase

48951204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]carbamoyl]amino]benzoic 2-[[methyl-[[(2R)-tetrahydropyra…

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	7.44	-47.65	1	6	-1	82	291.327	4	↓ MOL2 SDF SMILES Flexibase

48951206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]carbamoyl]amino]benzoic 4-[[methyl-[[(2S)-tetrahydropyra…

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)	2.48	7.26	-58.88	1	6	-1	82	291.327	4	↓ MOL2 SDF SMILES Flexibase

48951208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]carbamoyl]amino]benzoic 4-[[methyl-[[(2R)-tetrahydropyra…

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)	2.48	7.05	-54.43	1	6	-1	82	291.327	4	↓ MOL2 SDF SMILES Flexibase

48951763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1S)-1-hydroxyethyl]phenyl…

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	4.62	-9.73	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1R)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1R)-1-hydroxyethyl]phenyl…

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	4.6	-10.25	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1S)-1-hydroxyethyl]phenyl…

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	4.96	-12.76	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1R)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1R)-1-hydroxyethyl]phenyl…

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	4.95	-13.47	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1S)-1-hydroxyethyl]phenyl…

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)	2.13	4.66	-11.26	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1R)-1-hydroxyethyl]phenyl…

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)	2.13	4.61	-11.36	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1S)-1-hydroxyethyl]phenyl…

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)	2.13	4.96	-14.8	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-hydroxyethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1R)-1-hydroxyethyl]phenyl…

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)	2.13	4.93	-14.38	2	5	0	62	292.379	4	↓ MOL2 SDF SMILES Flexibase

48951812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1S)-1-aminoethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1S)-1-aminoethyl]phenyl]-…

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)	0.41	5.2	-45.62	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

48951814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1R)-1-aminoethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1R)-1-aminoethyl]phenyl]-…

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)	0.41	5.21	-44.06	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

48951816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1S)-1-aminoethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1S)-1-aminoethyl]phenyl]-…

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)	0.41	5.54	-47.05	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

48951818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(1R)-1-aminoethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[3-[(1R)-1-aminoethyl]phenyl]-…

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)	0.41	5.55	-45.16	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

48951820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1S)-1-aminoethyl]phenyl]-…

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)	0.44	5.22	-47.29	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

48951822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]phenyl]-1-methyl-1-[[(2S)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1R)-1-aminoethyl]phenyl]-…

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)	0.44	5.22	-46.38	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

48951824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1S)-1-aminoethyl]phenyl]-…

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)	0.44	5.54	-47.99	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

48951826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]phenyl]-1-methyl-1-[[(2R)-tetrahydropyran-2-yl]methyl]urea 3-[4-[(1R)-1-aminoethyl]phenyl]-…

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)	0.44	5.53	-49.34	4	5	1	69	292.403	4	↓ MOL2 SDF SMILES Flexibase

49253894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylphenyl)-3-[[(2S)-tetrahydropyran-2-yl]methyl]urea 1-(2,5-dimethylphenyl)-3-[[(2S)-…

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)	3.15	5.48	-9.18	2	4	0	50	262.353	3	↓ MOL2 SDF SMILES Flexibase

49253898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylphenyl)-3-[[(2R)-tetrahydropyran-2-yl]methyl]urea 1-(2,5-dimethylphenyl)-3-[[(2R)-…

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)	3.15	5.54	-8.89	2	4	0	50	262.353	3	↓ MOL2 SDF SMILES Flexibase

49254048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[[(2S)-tetrahydropyran-2-yl]methyl]urea 1-(4-bromophenyl)-3-[[(2S)-tetra…

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)	3.13	4.56	-8.41	2	4	0	50	313.195	3	↓ MOL2 SDF SMILES Flexibase

49254052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-3-[[(2R)-tetrahydropyran-2-yl]methyl]urea 1-(4-bromophenyl)-3-[[(2R)-tetra…

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)	3.13	4.62	-8.17	2	4	0	50	313.195	3	↓ MOL2 SDF SMILES Flexibase

49254104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[[(2S)-tetrahydropyran-2-yl]methyl]urea 1-(3-bromophenyl)-3-[[(2S)-tetra…

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)	3.11	4.56	-7.46	2	4	0	50	313.195	3	↓ MOL2 SDF SMILES Flexibase

49254108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-3-[[(2R)-tetrahydropyran-2-yl]methyl]urea 1-(3-bromophenyl)-3-[[(2R)-tetra…

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)	3.11	4.62	-7.37	2	4	0	50	313.195	3	↓ MOL2 SDF SMILES Flexibase

49254217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethylphenyl)-3-[[(2S)-tetrahydropyran-2-yl]methyl]urea 1-(2,4-dimethylphenyl)-3-[[(2S)-…

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)	3.15	5.54	-8.96	2	4	0	50	262.353	3	↓ MOL2 SDF SMILES Flexibase

49254221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethylphenyl)-3-[[(2R)-tetrahydropyran-2-yl]methyl]urea 1-(2,4-dimethylphenyl)-3-[[(2R)-…

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)	3.15	5.6	-8.98	2	4	0	50	262.353	3	↓ MOL2 SDF SMILES Flexibase

49254237

Analogs

42825984
42825987

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-3-[[(2S)-tetrahydropyran-2-yl]methyl]urea 1-(3,4-dimethylphenyl)-3-[[(2S)-…

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)	3.15	5.17	-9.31	2	4	0	50	262.353	3	↓ MOL2 SDF SMILES Flexibase

49254242

Analogs

42825984
42825987

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-3-[[(2R)-tetrahydropyran-2-yl]methyl]urea 1-(3,4-dimethylphenyl)-3-[[(2R)-…

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)	3.15	5.23	-8.95	2	4	0	50	262.353	3	↓ MOL2 SDF SMILES Flexibase

49254287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethoxyphenyl)-3-[[(2S)-tetrahydropyran-2-yl]methyl]urea 1-(4-ethoxyphenyl)-3-[[(2S)-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)	2.76	4.15	-9.6	2	5	0	60	278.352	5	↓ MOL2 SDF SMILES Flexibase

49254291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethoxyphenyl)-3-[[(2R)-tetrahydropyran-2-yl]methyl]urea 1-(4-ethoxyphenyl)-3-[[(2R)-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)	2.76	4.21	-9.34	2	5	0	60	278.352	5	↓ MOL2 SDF SMILES Flexibase

49254447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dichlorophenyl)-3-[[(2S)-tetrahydropyran-2-yl]methyl]urea 1-(2,5-dichlorophenyl)-3-[[(2S)-…

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)	3.61	5.1	-7.13	2	4	0	50	303.189	3	↓ MOL2 SDF SMILES Flexibase

49254451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dichlorophenyl)-3-[[(2R)-tetrahydropyran-2-yl]methyl]urea 1-(2,5-dichlorophenyl)-3-[[(2R)-…

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)	3.61	5.16	-6.98	2	4	0	50	303.189	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 282721
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 = 282721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=282721&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": "282721"        

    });
</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