UCSF

ZINC14972488

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 39 No

Popular Name: DNC006926 DNC006926

Find On: PubMed — Wikipedia — Google

Other Names:

WAY-254011

Download: MOL2 SDF SMILES Flexibase

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 ↓

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 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 10 0.29 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 2 0.31 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 10 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 2 0.31 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 120 0.25 Functional ≤ 10μM
Z80169 Z80169 Huh-7 (Hepatocellular Carcinoma) 45 0.26 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 41 0.27 Functional ≤ 10μM
Z80178 Z80178 J774.A1 (Macrophage Cells) 41 0.27 Functional ≤ 10μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 240 0.24 Functional ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 71 0.26 Functional ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 1310 0.21 Functional ≤ 10μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 627 0.22 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 630 0.22 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 55 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock
Import of palmitoyl-CoA into the mitochondrial matrix
Nuclear Receptor transcription pathway
PPARA activates gene expression
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp
Regulation of pyruvate dehydrogenase (PDH) complex
REV-ERBA represses gene expression
RORA activates circadian gene expression
Transcriptional activation of mitochondrial biogenesis
Transcriptional regulation of white adipocyte differentiation
YAP1- and WWTR1 (TAZ)-stimulated gene expression

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.