UCSF

ZINC03834070

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 26 Yes

Popular Name: 4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoic acid 4-(3,5,5,8,8-Pentamethyl-5,6,7,8…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 153559-46-7 , [153559-46-7]

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) 6.31 3.37 -47.37 0 3 -1 57 349.45 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 379 0.35 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 232 0.36 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 299 0.35 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.45 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 2068 0.31 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 1604 0.31 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 279 0.35 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 213 0.36 Functional ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 246 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 138 0.37 Binding ≤ 1μM
RXRB_MOUSE P28704 Retinoid X Receptor Beta, Mouse 191 0.36 Binding ≤ 1μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 191 0.36 Binding ≤ 1μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 299 0.35 Binding ≤ 1μM
RXRG_MOUSE P28705 Retinoid X Receptor Gamma, Mouse 246 0.36 Binding ≤ 1μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 138 0.37 Binding ≤ 10μM
RXRB_MOUSE P28704 Retinoid X Receptor Beta, Mouse 191 0.36 Binding ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 191 0.36 Binding ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 1200 0.32 Binding ≤ 10μM
RXRG_MOUSE P28705 Retinoid X Receptor Gamma, Mouse 246 0.36 Binding ≤ 10μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 4 0.45 Functional ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 2068 0.31 Functional ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 1604 0.31 Functional ≤ 10μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 279 0.35 Functional ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 213 0.36 Functional ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 246 0.36 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
Endogenous sterols
Import of palmitoyl-CoA into the mitochondrial matrix
Nuclear Receptor transcription pathway
PPARA activates gene expression
Recycling of bile acids and salts
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
Synthesis of bile acids and bile salts
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
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.