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

58538400

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	155	0.24	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	155	0.24	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	155	0.24	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	107	0.24	Functional ≤ 10μM

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)	7.83	14.04	-54.92	0	7	-1	98	592.377	10	↓ MOL2 SDF SMILES Flexibase

58541786

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	352	0.23	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	611	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	352	0.23	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	352	0.23	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	189	0.24	Functional ≤ 10μM

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)	7.85	14.03	-54.53	0	7	-1	98	592.377	10	↓ MOL2 SDF SMILES Flexibase

58563831

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	43	0.26	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	33	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	43	0.26	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	43	0.26	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	151	0.24	Functional ≤ 10μM

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)	7.46	13.62	-54.94	0	7	-1	98	578.35	10	↓ MOL2 SDF SMILES Flexibase

58564036

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	434	0.23	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	611	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	434	0.23	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	434	0.23	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	1710	0.21	Functional ≤ 10μM

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)	7.52	14.26	-56.16	0	7	-1	98	578.35	10	↓ MOL2 SDF SMILES Flexibase

58568459

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	76	0.26	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	95	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	76	0.26	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	76	0.26	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	38	0.27	Functional ≤ 10μM

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)	7.49	13.59	-54.44	0	7	-1	98	578.35	10	↓ MOL2 SDF SMILES Flexibase

64311476

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	352	0.23	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	611	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	352	0.23	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	352	0.23	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	189	0.24	Functional ≤ 10μM

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)	7.85	14.24	-54.2	0	7	-1	98	592.377	10	↓ MOL2 SDF SMILES Flexibase

64311487

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	155	0.24	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	155	0.24	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	155	0.24	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	107	0.24	Functional ≤ 10μM

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)	7.83	14.23	-54.49	0	7	-1	98	592.377	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 188646
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 = 188646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188646&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": "188646"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results