ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GRPR-1-E	Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	1200	0.33	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.29	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.31	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	99	0.39	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)	5.12	12.17	-37.44	2	3	1	43	334.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	11.72	-9.81	1	3	0	42	333.479	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	12.38	-9.54	1	3	0	42	333.479	7	↓ MOL2 SDF SMILES Flexibase

49793637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-5596 MK-5596

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Vendors

Chembo Pharma
- KB-65309

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.35	Binding ≤ 10μM
CNR2-1-E	Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1500	0.23	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.23	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5000	0.21	Binding ≤ 10μM
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.32	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.20	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3300	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)	6.28	10.22	-11.61	2	6	0	80	541.866	4	↓ MOL2 SDF SMILES Flexibase

40379749

Analogs

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Popular Name: LXR 623 LXR 623

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2300	0.27	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.29	Binding ≤ 10μM
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	3670	0.26	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	6660	0.25	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1770	0.28	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	541	0.30	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	2114	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)	6.74	12.88	-8.73	0	2	0	18	422.784	4	↓ MOL2 SDF SMILES Flexibase

1125087

Analogs

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	809	0.29	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	49	0.35	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)	4.89	10.6	-14.16	1	5	0	64	425.941	6	↓ MOL2 SDF SMILES Flexibase

1125090

Analogs

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	809	0.29	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	49	0.35	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)	4.89	10.58	-19.37	1	5	0	64	425.941	6	↓ MOL2 SDF SMILES Flexibase

34946707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GSK-9772 GSK-9772

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Vendors

American Custom Chemicals Corp.
- HCH0316520
Chembo Pharma
- KB-71932

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-2-E	LXR-beta (cluster #2 Of 3), Eukaryotic	Eukaryotes	3000	0.25	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.25	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	250	0.30	Binding ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other	Other	15	0.35	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)	7.12	8.75	-8.02	2	3	0	44	490.271	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.12	9.99	-87.23	0	3	-2	49	488.255	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.12	9.51	-40.68	1	3	-1	47	489.263	9	↓ MOL2 SDF SMILES Flexibase

24780352

Analogs

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Popular Name: GW-3965 GW-3965

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H2-1-E	LXR-beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	78	0.24	Binding ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.24	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.19	Binding ≤ 10μM
NR1H2-1-E	LXR-beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	410	0.22	Functional ≤ 10μM
NR1H3-1-E	LXR-alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	97	0.24	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	50	0.25	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	29	0.26	Functional ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other	Other	434	0.22	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	210	0.23	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)	7.76	17.52	-57.16	0	4	-1	53	581.054	14	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NR1I2-1-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 'NR1I2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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Embed Link to Results

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