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

40339657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	4.82	12.94	-14.98	1	6	0	71	472.548	7	↓ MOL2 SDF SMILES Flexibase

40339658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	4.82	14.15	-16.27	1	6	0	71	472.548	7	↓ MOL2 SDF SMILES Flexibase

40339711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	4.41	12.73	-14.3	1	7	0	80	502.574	8	↓ MOL2 SDF SMILES Flexibase

40339712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	4.41	14.03	-17.22	1	7	0	80	502.574	8	↓ MOL2 SDF SMILES Flexibase

40339753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.45	14.37	-11.68	1	6	0	71	506.993	7	↓ MOL2 SDF SMILES Flexibase

40339754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.45	14	-13.01	1	6	0	71	506.993	7	↓ MOL2 SDF SMILES Flexibase

40339793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.50	14.31	-13.42	1	6	0	71	506.993	7	↓ MOL2 SDF SMILES Flexibase

40339794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.50	13.95	-14.44	1	6	0	71	506.993	7	↓ MOL2 SDF SMILES Flexibase

40341745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.27	14.46	-12.67	1	6	0	71	486.575	7	↓ MOL2 SDF SMILES Flexibase

40341746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.27	14.11	-14.14	1	6	0	71	486.575	7	↓ MOL2 SDF SMILES Flexibase

40341797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyraz (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)	4.86	14.24	-13.11	1	7	0	80	516.601	8	↓ MOL2 SDF SMILES Flexibase

40341798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyraz (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)	4.86	13.99	-14.6	1	7	0	80	516.601	8	↓ MOL2 SDF SMILES Flexibase

40341833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (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)	5.90	15.04	-11.57	1	6	0	71	521.02	7	↓ MOL2 SDF SMILES Flexibase

40341834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (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)	5.90	14.68	-12.85	1	6	0	71	521.02	7	↓ MOL2 SDF SMILES Flexibase

40341865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (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)	5.95	14.98	-13.31	1	6	0	71	521.02	7	↓ MOL2 SDF SMILES Flexibase

40341866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(p-tolyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (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)	5.95	14.63	-14.35	1	6	0	71	521.02	7	↓ MOL2 SDF SMILES Flexibase

40343775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (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)	5.50	13.46	-14.2	1	6	0	71	506.993	7	↓ MOL2 SDF SMILES Flexibase

40343776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (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)	5.50	14.67	-15.78	1	6	0	71	506.993	7	↓ MOL2 SDF SMILES Flexibase

40345771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	4.88	13.08	-12.96	1	7	0	80	502.574	8	↓ MOL2 SDF SMILES Flexibase

40345772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	4.88	12.71	-14.62	1	7	0	80	502.574	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20792
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 = 20792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20792&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": "20792"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results