ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3914808

Analogs

5275195
5734913
5919477
5919480
16248856

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Vendors

And 32 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	8660	0.25	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6710	0.26	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	8660	0.25	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)	4.25	7.71	-48	2	4	-1	81	391.572	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	5.73	-8.53	3	4	0	78	392.58	4	↓ MOL2 SDF SMILES Flexibase

14164617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: INT-747 INT-747

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Vendors

Excenen
- EX-A387

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	99	0.33	Binding ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	200	0.31	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	755	0.29	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	99	0.33	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	361	0.30	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)	5.23	8.02	-48.98	2	4	-1	81	419.626	5	↓ MOL2 SDF SMILES Flexibase

29551572

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 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)	2.44	5.14	-50.7	3	6	-1	110	448.624	6	↓ MOL2 SDF SMILES Flexibase

29551579

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.24	Binding ≤ 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)	2.44	4.95	-50.4	3	6	-1	110	448.624	6	↓ MOL2 SDF SMILES Flexibase

29552512

Analogs

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Vendors

Ark Pharm Building Blocks
- AK121804

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.23	Binding ≤ 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)	1.19	2.2	-55.38	3	7	-1	127	498.706	7	↓ MOL2 SDF SMILES Flexibase

29552518

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ark Pharm Building Blocks
- AK121804

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.23	Binding ≤ 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)	1.19	2.01	-55.42	3	7	-1	127	498.706	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NR1H4-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NR1H4-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NR1H4-2-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

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    window.zinc.embed('zinc-link', {
        "target.name": "NR1H4-2-E",        
        "target.type": "B10"        

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