ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066163

Analogs

Draw Identity 99% 90% 80% 70%

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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	610	0.23	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	610	0.23	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	610	0.23	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	5000	0.20	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)	6.90	15.31	-51.12	1	6	-1	87	543.034	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.90	13.33	-15.52	2	6	0	84	544.042	7	↓ MOL2 SDF SMILES Flexibase

66073849

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1400	0.24	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.33	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.30	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6700	0.21	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7600	0.21	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	10	0.33	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	10	0.33	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1400	0.24	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	50	0.30	Functional ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	6700	0.21	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	7600	0.21	ADME/T ≤ 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)	7.81	14.14	-13.33	1	4	0	47	486.006	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.81	15.54	-34.14	2	4	1	48	487.014	5	↓ MOL2 SDF SMILES Flexibase

66073850

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	7300	0.21	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.30	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	41	0.30	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	41	0.30	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	7300	0.21	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	300	0.26	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)	6.19	10.79	-16.62	2	5	0	67	502.005	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.19	12.2	-37.62	3	5	1	68	503.013	5	↓ MOL2 SDF SMILES Flexibase

66073851

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	7600	0.19	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	610	0.24	Binding ≤ 10μM
NR1H4-1-E	Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	610	0.24	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	610	0.24	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	7600	0.19	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	2700	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)	6.45	14.7	-57.39	1	6	-1	87	529.007	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.45	16.1	-69.47	2	6	0	88	530.015	6	↓ MOL2 SDF SMILES Flexibase

66156675

Analogs

Draw Identity 99% 90% 80% 70%

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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	70	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	70	0.31	Binding ≤ 1μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	70	0.31	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)	7.58	14.3	-15.03	1	4	0	47	450.026	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.58	15.25	-28.45	2	4	1	48	451.034	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466079
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 = 466079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466079&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": "466079"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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