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

61700751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-4-methyl-3-nitro-aniline N-[[(3R)-1-ethylpyrrolidin-3-yl]…

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	8.53	-44.35	2	5	1	62	264.349	5	↓ MOL2 SDF SMILES Flexibase

61700752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-methyl-3-nitro-aniline N-[[(3S)-1-ethylpyrrolidin-3-yl]…

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	8.54	-44.25	2	5	1	62	264.349	5	↓ MOL2 SDF SMILES Flexibase

61700758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-nitro-aniline 4-methyl-N-[[(3S)-1-methylpyrrol…

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)	2.66	7.8	-45.27	2	5	1	62	250.322	4	↓ MOL2 SDF SMILES Flexibase

61700759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-nitro-aniline 4-methyl-N-[[(3R)-1-methylpyrrol…

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)	2.66	7.79	-45.01	2	5	1	62	250.322	4	↓ MOL2 SDF SMILES Flexibase

61700884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-4-methyl-3-nitro-aniline N-[[(3S)-1-isopropylpyrrolidin-3…

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)	3.34	8.99	-43.07	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase

61700885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-4-methyl-3-nitro-aniline N-[[(3R)-1-isopropylpyrrolidin-3…

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)	3.34	9.04	-43.13	2	5	1	62	278.376	5	↓ MOL2 SDF SMILES Flexibase

61701414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(3R)-1-ethylpyrrolidin-3-yl…

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)	2.56	5.86	-35.77	4	3	1	42	234.367	4	↓ MOL2 SDF SMILES Flexibase

61701415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(3S)-1-ethylpyrrolidin-3-yl…

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)	2.56	5.87	-35.87	4	3	1	42	234.367	4	↓ MOL2 SDF SMILES Flexibase

61701417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzene-1,3-diamine 4-methyl-N1-[[(3S)-1-methylpyrro…

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)	2.19	5.11	-36.47	4	3	1	42	220.34	3	↓ MOL2 SDF SMILES Flexibase

61701418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzene-1,3-diamine 4-methyl-N1-[[(3R)-1-methylpyrro…

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)	2.19	5.1	-36.73	4	3	1	42	220.34	3	↓ MOL2 SDF SMILES Flexibase

61701897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(3S)-1-isopropylpyrrolidin-…

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)	2.86	6.31	-34.72	4	3	1	42	248.394	4	↓ MOL2 SDF SMILES Flexibase

61701898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(3R)-1-isopropylpyrrolidin-…

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)	2.86	6.35	-34.63	4	3	1	42	248.394	4	↓ MOL2 SDF SMILES Flexibase

52840701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3R)-1-ethylpyrrolidin-3-yl…

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)	2.07	6.06	-47.66	4	6	1	88	265.337	5	↓ MOL2 SDF SMILES Flexibase

52840703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3S)-1-ethylpyrrolidin-3-yl…

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)	2.07	6.1	-47.62	4	6	1	88	265.337	5	↓ MOL2 SDF SMILES Flexibase

52840705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3R)-1-methylpyrrolidin-3-y…

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	5.35	-48.23	4	6	1	88	251.31	4	↓ MOL2 SDF SMILES Flexibase

52840706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3S)-1-methylpyrrolidin-3-y…

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	5.34	-48.18	4	6	1	88	251.31	4	↓ MOL2 SDF SMILES Flexibase

52841394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3R)-1-isopropylpyrrolidin-…

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)	2.37	6.56	-46.7	4	6	1	88	279.364	5	↓ MOL2 SDF SMILES Flexibase

52841396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3S)-1-isopropylpyrrolidin-…

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)	2.37	6.51	-46.54	4	6	1	88	279.364	5	↓ MOL2 SDF SMILES Flexibase

52857139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile 5-chloro-2-[[(3S)-1-(2,2,2-trifl…

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	6.06	-8.18	1	3	0	39	317.742	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.39	-48.27	2	3	1	40	318.75	5	↓ MOL2 SDF SMILES Flexibase

52857142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile 5-chloro-2-[[(3R)-1-(2,2,2-trifl…

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	6.01	-7.55	1	3	0	39	317.742	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.35	-48.2	2	3	1	40	318.75	5	↓ MOL2 SDF SMILES Flexibase

52857151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]benzonitrile 5-chloro-2-[[(3R)-1-methylpyrrol…

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)	2.69	7.39	-41.9	2	3	1	40	250.753	3	↓ MOL2 SDF SMILES Flexibase

52857153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-methylpyrrolidin-3-yl]methylamino]benzonitrile 5-chloro-2-[[(3S)-1-methylpyrrol…

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)	2.69	7.37	-41.57	2	3	1	40	250.753	3	↓ MOL2 SDF SMILES Flexibase

52857586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-isopropylpyrrolidin-3-yl]methylamino]benzonitrile 5-chloro-2-[[(3R)-1-isopropylpyr…

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)	3.36	8.6	-39.94	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

52857587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-isopropylpyrrolidin-3-yl]methylamino]benzonitrile 5-chloro-2-[[(3S)-1-isopropylpyr…

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)	3.36	8.62	-39.49	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

52858412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-ethylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3R)-1-ethylpyrroli…

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	6.97	-47.97	4	3	1	42	298.863	5	↓ MOL2 SDF SMILES Flexibase

52858413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3S)-1-ethylpyrroli…

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	6.92	-46.47	4	3	1	42	298.863	5	↓ MOL2 SDF SMILES Flexibase

52858414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3R)-1-methylpyrrol…

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)	2.73	6.25	-48.77	4	3	1	42	284.836	4	↓ MOL2 SDF SMILES Flexibase

52858415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-methylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3S)-1-methylpyrrol…

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)	2.73	6.24	-47.06	4	3	1	42	284.836	4	↓ MOL2 SDF SMILES Flexibase

52859064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-isopropylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3R)-1-isopropylpyr…

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)	3.41	7.46	-46.82	4	3	1	42	312.89	5	↓ MOL2 SDF SMILES Flexibase

52859065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-isopropylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3S)-1-isopropylpyr…

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)	3.41	7.47	-45.19	4	3	1	42	312.89	5	↓ MOL2 SDF SMILES Flexibase

52903729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile 2-chloro-6-[[(3S)-1-(2,2,2-trifl…

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)	3.59	5.86	-8.9	1	3	0	39	317.742	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.29	-50.05	2	3	1	40	318.75	5	↓ MOL2 SDF SMILES Flexibase

52903730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile 2-chloro-6-[[(3R)-1-(2,2,2-trifl…

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)	3.59	5.92	-9.31	1	3	0	39	317.742	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.25	-49.57	2	3	1	40	318.75	5	↓ MOL2 SDF SMILES Flexibase

52903746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]benzonitrile 2-chloro-6-[[(3R)-1-methylpyrrol…

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)	2.66	7.29	-43.3	2	3	1	40	250.753	3	↓ MOL2 SDF SMILES Flexibase

52903748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-methylpyrrolidin-3-yl]methylamino]benzonitrile 2-chloro-6-[[(3S)-1-methylpyrrol…

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)	2.66	7.28	-42.96	2	3	1	40	250.753	3	↓ MOL2 SDF SMILES Flexibase

52903998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-isopropylpyrrolidin-3-yl]methylamino]benzonitrile 2-chloro-6-[[(3R)-1-isopropylpyr…

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)	3.34	8.5	-41.27	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

52904000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-isopropylpyrrolidin-3-yl]methylamino]benzonitrile 2-chloro-6-[[(3S)-1-isopropylpyr…

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)	3.34	8.45	-40.98	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

52905332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-ethylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3R)-1-ethylpyrroli…

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)	3.08	6.87	-44.71	4	3	1	42	298.863	5	↓ MOL2 SDF SMILES Flexibase

52905334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3S)-1-ethylpyrroli…

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)	3.08	6.83	-46.15	4	3	1	42	298.863	5	↓ MOL2 SDF SMILES Flexibase

52905339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3R)-1-methylpyrrol…

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)	2.71	6.16	-45.3	4	3	1	42	284.836	4	↓ MOL2 SDF SMILES Flexibase

52905341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-methylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3S)-1-methylpyrrol…

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)	2.71	6.15	-46.93	4	3	1	42	284.836	4	↓ MOL2 SDF SMILES Flexibase

52907713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-isopropylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3R)-1-isopropylpyr…

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)	3.38	7.4	-43.26	4	3	1	42	312.89	5	↓ MOL2 SDF SMILES Flexibase

52907715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-isopropylpyrrolidin-3-yl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3S)-1-isopropylpyr…

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)	3.38	7.32	-44.96	4	3	1	42	312.89	5	↓ MOL2 SDF SMILES Flexibase

62785316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile 4-chloro-2-[[(3S)-1-(2,2,2-trifl…

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	5.96	-6.36	1	3	0	39	317.742	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.39	-45.74	2	3	1	40	318.75	5	↓ MOL2 SDF SMILES Flexibase

62785317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile 4-chloro-2-[[(3R)-1-(2,2,2-trifl…

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	5.98	-7.04	1	3	0	39	317.742	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.4	-45.71	2	3	1	40	318.75	5	↓ MOL2 SDF SMILES Flexibase

62785368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3R)-1-isopropylpyrrolidin-3-yl]methylamino]benzonitrile 4-chloro-2-[[(3R)-1-isopropylpyr…

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)	3.36	8.59	-37.26	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

62785369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3S)-1-isopropylpyrrolidin-3-yl]methylamino]benzonitrile 4-chloro-2-[[(3S)-1-isopropylpyr…

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)	3.36	8.55	-37.06	2	3	1	40	278.807	4	↓ MOL2 SDF SMILES Flexibase

62787365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3R)-1-ethylpyrrolidin-3-yl]methylamino]benzoic 4-chloro-2-[[(3R)-1-ethylpyrroli…

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)	3.40	8.51	-59.46	2	4	0	57	282.771	5	↓ MOL2 SDF SMILES Flexibase

62787366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]benzoic 4-chloro-2-[[(3S)-1-ethylpyrroli…

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)	3.40	8.47	-59.71	2	4	0	57	282.771	5	↓ MOL2 SDF SMILES Flexibase

62787367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]benzoic 4-chloro-2-[[(3R)-1-methylpyrrol…

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)	3.02	7.79	-60.89	2	4	0	57	268.744	4	↓ MOL2 SDF SMILES Flexibase

62787368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(3S)-1-methylpyrrolidin-3-yl]methylamino]benzoic 4-chloro-2-[[(3S)-1-methylpyrrol…

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)	3.02	7.79	-61.19	2	4	0	57	268.744	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5478
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 = 5478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5478&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": "5478"        

    });
</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