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

68923560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-[2-chloro-5-(hydroxymethyl)anilino]ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	5.25	-13.56	2	7	0	91	399.834	6	↓ MOL2 SDF SMILES Flexibase

68923561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-[2-chloro-5-(hydroxymethyl)anilino]ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	5.25	-13.65	2	7	0	91	399.834	6	↓ MOL2 SDF SMILES Flexibase

65521690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(4-fluoroanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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	7.42	-10.72	1	6	0	71	353.353	5	↓ MOL2 SDF SMILES Flexibase

65521692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(4-fluoroanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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	7.42	-10.69	1	6	0	71	353.353	5	↓ MOL2 SDF SMILES Flexibase

55530848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2,3-dimethylanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.68	8.7	-10.84	1	6	0	71	363.417	5	↓ MOL2 SDF SMILES Flexibase

55530850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2,3-dimethylanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.68	8.7	-10.81	1	6	0	71	363.417	5	↓ MOL2 SDF SMILES Flexibase

55530866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dimethylanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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	8.82	-10.67	1	6	0	71	363.417	5	↓ MOL2 SDF SMILES Flexibase

55530869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dimethylanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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	8.82	-10.67	1	6	0	71	363.417	5	↓ MOL2 SDF SMILES Flexibase

55530872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(3-nitroanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.05	-15.1	1	9	0	117	380.36	6	↓ MOL2 SDF SMILES Flexibase

55530873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(3-nitroanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.05	-15.1	1	9	0	117	380.36	6	↓ MOL2 SDF SMILES Flexibase

55530876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2,5-dimethylanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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	8.81	-10.76	1	6	0	71	363.417	5	↓ MOL2 SDF SMILES Flexibase

55530878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2,5-dimethylanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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	8.81	-10.76	1	6	0	71	363.417	5	↓ MOL2 SDF SMILES Flexibase

55530894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-chloroanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.51	7.93	-11.76	1	6	0	71	369.808	5	↓ MOL2 SDF SMILES Flexibase

55530898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-chloroanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.51	7.93	-11.75	1	6	0	71	369.808	5	↓ MOL2 SDF SMILES Flexibase

55530914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-5-nitro-anilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	8.85	-13.06	1	9	0	117	394.387	6	↓ MOL2 SDF SMILES Flexibase

55530917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-5-nitro-anilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	8.85	-13.11	1	9	0	117	394.387	6	↓ MOL2 SDF SMILES Flexibase

55530949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.00	7.44	-12.59	1	6	0	71	353.353	5	↓ MOL2 SDF SMILES Flexibase

55530951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.00	7.44	-12.59	1	6	0	71	353.353	5	↓ MOL2 SDF SMILES Flexibase

55530971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]amino]benzonitrile 4-[[2-[(3S)-3,5-bis(2-furyl)-3,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	7.75	-12.79	1	7	0	95	360.373	5	↓ MOL2 SDF SMILES Flexibase

55530973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]amino]benzonitrile 4-[[2-[(3R)-3,5-bis(2-furyl)-3,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	7.75	-12.78	1	7	0	95	360.373	5	↓ MOL2 SDF SMILES Flexibase

55531013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(5-fluoro-2-methyl-anilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.42	8.22	-10.54	1	6	0	71	367.38	5	↓ MOL2 SDF SMILES Flexibase

55531014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(5-fluoro-2-methyl-anilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.42	8.22	-10.6	1	6	0	71	367.38	5	↓ MOL2 SDF SMILES Flexibase

55531025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(4-fluoro-3-nitro-anilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	2.93	8.09	-16.49	1	9	0	117	398.35	6	↓ MOL2 SDF SMILES Flexibase

55531031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(4-fluoro-3-nitro-anilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	2.93	8.09	-16.51	1	9	0	117	398.35	6	↓ MOL2 SDF SMILES Flexibase

55531049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxy-5-methyl-anilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.31	7.44	-12.77	1	7	0	80	379.416	6	↓ MOL2 SDF SMILES Flexibase

55531052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxy-5-methyl-anilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.31	7.44	-12.76	1	7	0	80	379.416	6	↓ MOL2 SDF SMILES Flexibase

55531073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-ethoxyanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.27	7.7	-12.65	1	7	0	80	379.416	7	↓ MOL2 SDF SMILES Flexibase

55531076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-ethoxyanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.27	7.7	-12.67	1	7	0	80	379.416	7	↓ MOL2 SDF SMILES Flexibase

55531098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]amino]benzonitrile 3-[[2-[(3S)-3,5-bis(2-furyl)-3,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	7.74	-13.19	1	7	0	95	360.373	5	↓ MOL2 SDF SMILES Flexibase

55531101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]amino]benzonitrile 3-[[2-[(3R)-3,5-bis(2-furyl)-3,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	7.74	-13.24	1	7	0	95	360.373	5	↓ MOL2 SDF SMILES Flexibase

55531113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitro-anilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.19	8.82	-14.52	1	9	0	117	394.387	6	↓ MOL2 SDF SMILES Flexibase

55531116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-methyl-3-nitro-anilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.19	8.82	-14.53	1	9	0	117	394.387	6	↓ MOL2 SDF SMILES Flexibase

55531158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-ethylanilino)ethanone 1-[(3S)-3,5-bis(2-furyl)-3,4-dih…

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)	3.75	8.9	-10.39	1	6	0	71	363.417	6	↓ MOL2 SDF SMILES Flexibase

55531160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3,5-bis(2-furyl)-3,4-dihydropyrazol-2-yl]-2-(2-ethylanilino)ethanone 1-[(3R)-3,5-bis(2-furyl)-3,4-dih…

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)	3.75	8.9	-10.34	1	6	0	71	363.417	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 205728
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 = 205728 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=205728&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": "205728"        

    });
</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