UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-anilino-1-methyl-4-phenyl-pyrrole-2,5-dione 3-anilino-1-methyl-4-phenyl-pyrr…

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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 850 0.40 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 4650 0.36 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 7.69 -7.26 1 4 0 51 278.311 3 ↓

Analogs

1532563
1532563
1704723
1704723
1745010
1745010

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Popular Name: 25-Hydroxycholesterol 25-Hydroxycholesterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 1160 0.29 Binding ≤ 10μM
SRBP2-2-E Sterol Regulatory Element-binding Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.42 9.51 -3.39 2 2 0 40 402.663 5 ↓

Analogs

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Popular Name: 3Beta-hydroxy-delta5-cholenic acid 3Beta-hydroxy-delta5-cholenic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.98 -0.1 -47.59 1 3 -1 60 373.557 4 ↓

Analogs

4831184
4831184
4831185
4831185
4831186
4831186
4831187
4831187
2386791
2386791

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Popular Name: (24R)-24-hydroxycholesterol (24R)-24-hydroxycholesterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.21 9.56 -3.16 2 2 0 40 402.663 5 ↓

Analogs

4097085
4097085
4097086
4097086
4654858
4654858
4831184
4831184
4831185
4831185

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Popular Name: 24-Hydroxycholesterol 24-Hydroxycholesterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 130 0.33 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.21 9.77 -2.95 2 2 0 40 402.663 5 ↓

Analogs

4063413
4063413
4063415
4063415
4063416
4063416
4063417
4063417
4897460
4897460

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 105 0.35 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.29 1.41 -6.41 1 3 0 46 388.592 5 ↓

Analogs

3814414
3814414

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Popular Name: 20-hydroxycholesterol 20-hydroxycholesterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 470 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.68 -0.67 -2.28 2 2 0 40 402.663 5 ↓

Analogs

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Popular Name: 3-[(4-methoxyphenyl)amino]-1,4-diphenyl-pyrrole-2,5-dione 3-[(4-methoxyphenyl)amino]-1,4-d…

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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 260 0.33 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 275 0.33 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 10.28 -9.1 1 5 0 60 370.408 5 ↓

Analogs

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Popular Name: 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE 1-BENZYL-3-(4-METHOXYPHENYLAMINO…

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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 80 0.34 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.34 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.08 11 -8.29 1 5 0 60 384.435 6 ↓

Analogs

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Popular Name: 1-ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-pyrrole-2,5-dione 1-ethyl-3-[(4-methoxyphenyl)amin…

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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 200 0.39 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.38 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 7.97 -8 1 5 0 60 322.364 5 ↓

Analogs

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Popular Name: 3-[(4-methoxyphenyl)amino]-1-methyl-4-phenyl-pyrrole-2,5-dione 3-[(4-methoxyphenyl)amino]-1-met…

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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 840 0.37 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.37 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.49 6.98 -8.21 1 5 0 60 308.337 4 ↓

Analogs

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Popular Name: Acetyl Podocarpic Acid Anhydride Acetyl Podocarpic Acid Anhydride

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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 2 0.27 Binding ≤ 10μM
NR1H2-2-E LXR-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.27 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.28 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.27 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.30 21.53 -23.54 0 7 0 96 614.779 8 ↓

Analogs

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Popular Name: N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]carbamic-acid-isobutyl-este N-methyl-N-[4-[2,2,2-trifluoro-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.48 6.74 -7.68 1 4 0 50 373.293 7 ↓
Hi High (pH 8-9.5) 4.48 7.2 -40.27 0 4 -1 53 372.285 7 ↓

Analogs

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Popular Name: DNC006926 DNC006926

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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 93 0.25 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
NR1H2-1-E LXR-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.25 Functional ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.24 Functional ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1312 0.21 Functional ≤ 10μM
PPARD-1-E Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.22 Functional ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.22 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 45 0.26 Functional ≤ 10μM
Z80178-3-O J774.A1 (Macrophage Cells) (cluster #3 Of 3), Other Other 41 0.27 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 84 0.25 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 223 0.24 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 41 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.81 17.18 -54.11 0 4 -1 62 526.534 9 ↓

Analogs

36371711
36371711
6655167
6655167

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Popular Name: 24-ketocholesterol 24-ketocholesterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.33 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.02 12.08 -6.52 1 2 0 37 400.647 5 ↓

Analogs

4654858
4654858
4831184
4831184
4831185
4831185
4831186
4831186
4831187
4831187

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Popular Name: 27-Hydroxycholesterol 27-Hydroxycholesterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 250 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.35 -1.65 -3.71 2 2 0 40 402.663 6 ↓

Analogs

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Popular Name: 3-anilino-1-benzyl-4-phenyl-pyrrole-2,5-dione 3-anilino-1-benzyl-4-phenyl-pyrr…

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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 70 0.37 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1320 0.30 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.02 11.6 -7.68 1 4 0 51 354.409 5 ↓

Analogs

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Popular Name: 3-anilino-1-ethyl-4-phenyl-pyrrole-2,5-dione 3-anilino-1-ethyl-4-phenyl-pyrro…

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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 560 0.40 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.39 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 8.68 -7.36 1 4 0 51 292.338 4 ↓

Analogs

4177478
4177478
828594
828594

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Popular Name: BRD-K28920284-001-01-7 BRD-K28920284-001-01-7

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.38 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 3.22 -13.15 1 3 0 40 377.284 5 ↓

Analogs

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Popular Name: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide N-[4-(1,1,1,3,3,3-hexafluoro-2-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 3.66 -10.44 2 4 0 66 399.312 6 ↓
Hi High (pH 8-9.5) 3.95 4.28 -102.14 0 4 -2 71 397.296 6 ↓
Mid Mid (pH 6-8) 3.95 3.76 -41.73 1 4 -1 68 398.304 6 ↓

Analogs

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Popular Name: [(2S)-5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)me [(2S)-5-(4-chlorophenyl)-2-(2,3-…

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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 98 0.30 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 608 0.26 Binding ≤ 10μM
NR1H2-1-E LXR-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.28 Functional ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.67 12.13 -12.23 0 5 0 51 492.906 5 ↓

Analogs

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Popular Name: [(2R)-5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)me [(2R)-5-(4-chlorophenyl)-2-(2,3-…

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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 63 0.31 Binding ≤ 10μM
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.30 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 346 0.27 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 608 0.26 Binding ≤ 10μM
NR1H2-1-E LXR-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 67 0.30 Functional ≤ 10μM
NR1H2-1-E LXR-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.28 Functional ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.25 Functional ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.67 11.48 -11.42 0 5 0 51 492.906 5 ↓

Analogs

2564677
2564677
3814414
3814414

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Popular Name: 22b-Hydroxycholesterol 22b-Hydroxycholesterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 325 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.47 9.95 -3.07 2 2 0 40 402.663 5 ↓

Analogs

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Popular Name: LXR 623 LXR 623

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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 (Ų) 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 ↓

Analogs

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Popular Name: GSK-9772 GSK-9772

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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 (Ų) 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 ↓
Hi High (pH 8-9.5) 7.12 9.99 -87.23 0 3 -2 49 488.255 9 ↓
Hi High (pH 8-9.5) 7.12 9.51 -40.68 1 3 -1 47 489.263 9 ↓

Analogs

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Popular Name: 2-[4-(dibenzylamino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol 2-[4-(dibenzylamino)phenyl]-1,1,…

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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 175 0.31 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 315 0.29 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.08 3.82 -6.67 1 2 0 23 439.399 8 ↓

Analogs

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Popular Name: GW-3965 GW-3965

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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 (Ų) 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 ↓

Analogs

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Popular Name: T-1317 T-1317

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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 9000 0.23 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
NR1H2-1-E LXR-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.32 Functional ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.32 Functional ≤ 10μM
Z80178-1-O J774.A1 (Macrophage Cells) (cluster #1 Of 3), Other Other 35 0.34 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 44 0.33 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 67 0.32 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 35 0.34 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.12 6.6 -15.78 1 4 0 58 481.336 8 ↓
Mid Mid (pH 6-8) 5.12 7.07 -43.66 0 4 -1 60 480.328 8 ↓

Parameters Provided:

annotation.name = NR1H3_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'NR1H3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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