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

37184708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-5-chloro-2-methyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.74	8.91	-2.73	1	1	0	12	247.769	3	↓ MOL2 SDF SMILES Flexibase

37184709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-5-chloro-2-methyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.74	8.92	-2.37	1	1	0	12	247.769	3	↓ MOL2 SDF SMILES Flexibase

37185168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-ethynyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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	8.79	-4.23	1	1	0	12	223.319	3	↓ MOL2 SDF SMILES Flexibase

37185169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-ethynyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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	8.8	-4.19	1	1	0	12	223.319	3	↓ MOL2 SDF SMILES Flexibase

37185359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-methyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.11	8.27	-2.5	1	1	0	12	213.324	3	↓ MOL2 SDF SMILES Flexibase

37185360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-methyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.11	8.27	-2.3	1	1	0	12	213.324	3	↓ MOL2 SDF SMILES Flexibase

37186078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}aniline N-{bicyclo[2.2.1]hept-5-en-2-ylm…

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)	3.69	7.6	-2.37	1	1	0	12	199.297	3	↓ MOL2 SDF SMILES Flexibase

37186079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}aniline N-{bicyclo[2.2.1]hept-5-en-2-ylm…

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)	3.69	7.61	-2.13	1	1	0	12	199.297	3	↓ MOL2 SDF SMILES Flexibase

37187580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methylamino]phenyl]acetamide N-[4-[[(1R,4R,5R)-5-bicyclo[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)	2.91	6.5	-9.42	2	3	0	41	256.349	4	↓ MOL2 SDF SMILES Flexibase

37187581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methylamino]phenyl]acetamide N-[4-[[(1R,4R,5S)-5-bicyclo[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)	2.91	6.52	-9.02	2	3	0	41	256.349	4	↓ MOL2 SDF SMILES Flexibase

37187646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-chloro-5-(trifluoromethyl)aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	5.19	9.21	-2.09	1	1	0	12	301.739	4	↓ MOL2 SDF SMILES Flexibase

37187647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-chloro-5-(trifluoromethyl)aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	5.19	9.21	-2.09	1	1	0	12	301.739	4	↓ MOL2 SDF SMILES Flexibase

37188141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,5-dichloro-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.97	8.69	-1.62	1	1	0	12	268.187	3	↓ MOL2 SDF SMILES Flexibase

37188142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,5-dichloro-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.97	8.7	-1.69	1	1	0	12	268.187	3	↓ MOL2 SDF SMILES Flexibase

37188319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-methylsulfanyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.10	8.62	-3.39	1	1	0	12	245.391	4	↓ MOL2 SDF SMILES Flexibase

37188320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-methylsulfanyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.10	8.63	-3.39	1	1	0	12	245.391	4	↓ MOL2 SDF SMILES Flexibase

37188499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-chloro-4-methyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.74	8.7	-2.75	1	1	0	12	247.769	3	↓ MOL2 SDF SMILES Flexibase

37188500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-chloro-4-methyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.74	8.7	-2.44	1	1	0	12	247.769	3	↓ MOL2 SDF SMILES Flexibase

37188984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-bromo-4-methyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.88	8.99	-2.28	1	1	0	12	292.22	3	↓ MOL2 SDF SMILES Flexibase

37188985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-bromo-4-methyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.88	8.99	-2.4	1	1	0	12	292.22	3	↓ MOL2 SDF SMILES Flexibase

37189191

Analogs

37779040
37779041
37783293
37783294

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-methoxy-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	3.70	7.01	-3.46	1	2	0	21	229.323	4	↓ MOL2 SDF SMILES Flexibase

37189192

Analogs

37779040
37779041
37783293
37783294

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-methoxy-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	3.70	7.03	-3.39	1	2	0	21	229.323	4	↓ MOL2 SDF SMILES Flexibase

37195585

Analogs

37783293
37783294

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,4-dimethoxy-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	3.73	6.31	-4.56	1	3	0	30	259.349	5	↓ MOL2 SDF SMILES Flexibase

37195586

Analogs

37783293
37783294

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,4-dimethoxy-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	3.73	6.31	-4.6	1	3	0	30	259.349	5	↓ MOL2 SDF SMILES Flexibase

37195666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-chloro-4-methoxy-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.35	7.43	-4.78	1	2	0	21	263.768	4	↓ MOL2 SDF SMILES Flexibase

37195667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-chloro-4-methoxy-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.35	7.45	-4.4	1	2	0	21	263.768	4	↓ MOL2 SDF SMILES Flexibase

37195852

Analogs

37778136
37778137
37779040
37779041
37783293

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-ethoxy-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.07	7.95	-3.24	1	2	0	21	243.35	5	↓ MOL2 SDF SMILES Flexibase

37195853

Analogs

37779040
37779041
37783293
37783294

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-ethoxy-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.07	7.95	-3.15	1	2	0	21	243.35	5	↓ MOL2 SDF SMILES Flexibase

37196064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-chloro-2-methoxy-5-methyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.73	8.12	-3.09	1	2	0	21	277.795	4	↓ MOL2 SDF SMILES Flexibase

37196065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-chloro-2-methoxy-5-methyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.73	8.13	-3.14	1	2	0	21	277.795	4	↓ MOL2 SDF SMILES Flexibase

37196401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-(trifluoromethyl)aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.54	8.81	-3.01	1	1	0	12	267.294	4	↓ MOL2 SDF SMILES Flexibase

37196402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2-(trifluoromethyl)aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.54	8.82	-3.28	1	1	0	12	267.294	4	↓ MOL2 SDF SMILES Flexibase

37196459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-(trifluoromethyl)aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.56	8.62	-2.89	1	1	0	12	267.294	4	↓ MOL2 SDF SMILES Flexibase

37196460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-(trifluoromethyl)aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.56	8.63	-2.99	1	1	0	12	267.294	4	↓ MOL2 SDF SMILES Flexibase

37196509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3,4,5-trimethoxy-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	3.32	6.74	-8.03	1	4	0	40	289.375	6	↓ MOL2 SDF SMILES Flexibase

37196510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3,4,5-trimethoxy-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	3.32	6.75	-7.98	1	4	0	40	289.375	6	↓ MOL2 SDF SMILES Flexibase

37196537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-tert-butyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	5.40	9.92	-2.06	1	1	0	12	255.405	4	↓ MOL2 SDF SMILES Flexibase

37196538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-tert-butyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	5.40	9.93	-1.82	1	1	0	12	255.405	4	↓ MOL2 SDF SMILES Flexibase

37196658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-chloro-2-methyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.72	8.83	-2.51	1	1	0	12	247.769	3	↓ MOL2 SDF SMILES Flexibase

37196659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-3-chloro-2-methyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.72	8.84	-2.45	1	1	0	12	247.769	3	↓ MOL2 SDF SMILES Flexibase

37196829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,4-dichloro-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.97	8.7	-1.98	1	1	0	12	268.187	3	↓ MOL2 SDF SMILES Flexibase

37196830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,4-dichloro-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.97	8.7	-2.23	1	1	0	12	268.187	3	↓ MOL2 SDF SMILES Flexibase

37196998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-bromo-2-methyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.88	9.02	-2.46	1	1	0	12	292.22	3	↓ MOL2 SDF SMILES Flexibase

37196999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-bromo-2-methyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.88	9.02	-2.39	1	1	0	12	292.22	3	↓ MOL2 SDF SMILES Flexibase

37197280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-chloro-2,5-dimethoxy-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.34	6.87	-4.87	1	3	0	30	293.794	5	↓ MOL2 SDF SMILES Flexibase

37197281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-chloro-2,5-dimethoxy-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.34	6.88	-4.95	1	3	0	30	293.794	5	↓ MOL2 SDF SMILES Flexibase

37197481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,4,5-trichloro-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	5.58	9.14	-1.7	1	1	0	12	302.632	3	↓ MOL2 SDF SMILES Flexibase

37197482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-2,4,5-trichloro-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	5.58	9.16	-1.85	1	1	0	12	302.632	3	↓ MOL2 SDF SMILES Flexibase

37197616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-methylsulfanyl-aniline N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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)	4.12	8.62	-3.41	1	1	0	12	245.391	4	↓ MOL2 SDF SMILES Flexibase

37197617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-4-methylsulfanyl-aniline N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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)	4.12	8.63	-3.22	1	1	0	12	245.391	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544629
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 = 544629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544629&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": "544629"        

    });
</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