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

40339669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4-c]p (4R)-4-(4-benzyloxyphenyl)-3-phe…

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)	5.04	12.48	-14.89	1	6	0	67	465.553	7	↓ MOL2 SDF SMILES Flexibase

40339670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4-c]p (4S)-4-(4-benzyloxyphenyl)-3-phe…

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)	5.04	13.2	-15.34	1	6	0	67	465.553	7	↓ MOL2 SDF SMILES Flexibase

40339671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4-c]p (4R)-4-(4-benzyloxyphenyl)-3-phe…

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)	5.04	12.67	-14.97	1	6	0	67	465.553	7	↓ MOL2 SDF SMILES Flexibase

40339672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4-c]p (4S)-4-(4-benzyloxyphenyl)-3-phe…

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)	5.04	13.26	-11.79	1	6	0	67	465.553	7	↓ MOL2 SDF SMILES Flexibase

40339723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4R)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.63	12.31	-14.43	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40339724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4S)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.63	13.08	-16.3	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40339725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4R)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.63	12.57	-14.89	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40339726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4S)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.63	13.14	-13.19	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40339765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4R)-4-[4-[(2-chlorophenyl)metho…

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)	5.67	13.44	-10.63	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40339766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4S)-4-[4-[(2-chlorophenyl)metho…

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)	5.67	13.68	-14.07	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40339767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4R)-4-[4-[(2-chlorophenyl)metho…

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)	5.67	13.45	-13.5	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40339768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4S)-4-[4-[(2-chlorophenyl)metho…

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)	5.67	13.48	-14.41	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40339805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4R)-4-[4-[(4-chlorophenyl)metho…

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)	5.71	13.38	-12.33	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40339806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4S)-4-[4-[(4-chlorophenyl)metho…

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)	5.71	13.63	-15.73	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40339807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4R)-4-[4-[(4-chlorophenyl)metho…

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)	5.71	13.39	-15.46	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40339808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydr (4S)-4-[4-[(4-chlorophenyl)metho…

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)	5.71	13.43	-16.29	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40341757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4- (4R)-4-(4-benzyloxyphenyl)-3-(p-…

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)	5.48	13.54	-11.69	1	6	0	67	479.58	7	↓ MOL2 SDF SMILES Flexibase

40341758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4- (4S)-4-(4-benzyloxyphenyl)-3-(p-…

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)	5.48	13.78	-15.19	1	6	0	67	479.58	7	↓ MOL2 SDF SMILES Flexibase

40341759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4- (4R)-4-(4-benzyloxyphenyl)-3-(p-…

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)	5.48	13.55	-14.66	1	6	0	67	479.58	7	↓ MOL2 SDF SMILES Flexibase

40341760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrrolo[3,4- (4S)-4-(4-benzyloxyphenyl)-3-(p-…

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)	5.48	13.59	-15.74	1	6	0	67	479.58	7	↓ MOL2 SDF SMILES Flexibase

40341807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydrop (4R)-4-(4-benzyloxy-3-methoxy-ph…

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)	5.07	13.35	-12.02	1	7	0	77	509.606	8	↓ MOL2 SDF SMILES Flexibase

40341808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydrop (4S)-4-(4-benzyloxy-3-methoxy-ph…

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)	5.07	13.67	-16.06	1	7	0	77	509.606	8	↓ MOL2 SDF SMILES Flexibase

40341809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydrop (4R)-4-(4-benzyloxy-3-methoxy-ph…

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)	5.07	13.36	-14.66	1	7	0	77	509.606	8	↓ MOL2 SDF SMILES Flexibase

40341810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydrop (4S)-4-(4-benzyloxy-3-methoxy-ph…

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)	5.07	13.47	-16.28	1	7	0	77	509.606	8	↓ MOL2 SDF SMILES Flexibase

40341843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4R)-4-[4-[(2-chlorophenyl)metho…

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)	6.11	14.12	-10.51	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40341844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4S)-4-[4-[(2-chlorophenyl)metho…

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)	6.11	14.36	-13.93	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40341845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4R)-4-[4-[(2-chlorophenyl)metho…

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)	6.11	14.13	-13.34	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40341846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4S)-4-[4-[(2-chlorophenyl)metho…

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)	6.11	14.16	-14.31	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40341875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4R)-4-[4-[(4-chlorophenyl)metho…

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)	6.16	14.06	-12.16	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40341876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4S)-4-[4-[(4-chlorophenyl)metho…

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)	6.16	14.3	-15.67	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40341877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4R)-4-[4-[(4-chlorophenyl)metho…

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)	6.16	14.07	-15.34	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40341878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dih (4S)-4-[4-[(4-chlorophenyl)metho…

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)	6.16	14.11	-16.13	1	6	0	67	514.025	7	↓ MOL2 SDF SMILES Flexibase

40343787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrro (4R)-4-(4-benzyloxyphenyl)-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)	5.71	13	-13.85	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40343788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrro (4S)-4-(4-benzyloxyphenyl)-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)	5.71	13.72	-14.64	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40343789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrro (4R)-4-(4-benzyloxyphenyl)-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)	5.71	13.19	-13.89	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40343790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrro (4S)-4-(4-benzyloxyphenyl)-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)	5.71	13.78	-10.92	1	6	0	67	499.998	7	↓ MOL2 SDF SMILES Flexibase

40345783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4R)-4-(4-benzyloxyphenyl)-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)	5.09	12.16	-11.91	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40345784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4S)-4-(4-benzyloxyphenyl)-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)	5.09	12.4	-15.61	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40345785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4R)-4-(4-benzyloxyphenyl)-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)	5.09	12.17	-14.92	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40345786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4-dihydropyrr (4S)-4-(4-benzyloxyphenyl)-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)	5.09	12.21	-16.06	1	7	0	77	495.579	8	↓ MOL2 SDF SMILES Flexibase

40345821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4- (4R)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.68	11.96	-12.69	1	8	0	86	525.605	9	↓ MOL2 SDF SMILES Flexibase

40345822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4- (4S)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.68	12.29	-16.53	1	8	0	86	525.605	9	↓ MOL2 SDF SMILES Flexibase

40345823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4- (4R)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.68	11.98	-15.23	1	8	0	86	525.605	9	↓ MOL2 SDF SMILES Flexibase

40345824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,4- (4S)-4-(4-benzyloxy-3-methoxy-ph…

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)	4.68	12.09	-16.72	1	8	0	86	525.605	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20811
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 = 20811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20811&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": "20811"        

    });
</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