UCSF

ZINC03873121

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 27 Yes

Popular Name: 6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-nicotinic acid 6-[1-(3,5,5,8,8-Pentamethyl-5,6,…

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CAS Number: 153559-76-3

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) 5.37 2.81 -46.66 0 3 -1 53 362.493 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.02e-04 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.36 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2745 0.29 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 9901 0.26 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 9901 0.26 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.36 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.40 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.40 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.38 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Functional ≤ 10μM
Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 17 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_RAT O88275 Peroxisome Proliferator-activated Receptor Gamma, Rat 99 0.36 Binding ≤ 1μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 12.9 0.41 Binding ≤ 1μM
RXRA_RAT Q05343 Retinoid X Receptor Alpha, Rat 0.1 0.52 Binding ≤ 1μM
RXRB_RAT P49743 Retinoid X Receptor Beta, Rat 20 0.40 Binding ≤ 1μM
RXRB_MOUSE P28704 Retinoid X Receptor Beta, Mouse 3 0.44 Binding ≤ 1μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 7.5 0.42 Binding ≤ 1μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 12 0.41 Binding ≤ 1μM
RXRG_MOUSE P28705 Retinoid X Receptor Gamma, Mouse 3 0.44 Binding ≤ 1μM
RXRG_RAT Q5BJR8 Retinoid X Receptor Gamma, Rat 18 0.40 Binding ≤ 1μM
PPARG_RAT O88275 Peroxisome Proliferator-activated Receptor Gamma, Rat 99 0.36 Binding ≤ 10μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 1550 0.30 Binding ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 9901 0.26 Binding ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 10000 0.26 Binding ≤ 10μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 12.9 0.41 Binding ≤ 10μM
RXRA_RAT Q05343 Retinoid X Receptor Alpha, Rat 0.1 0.52 Binding ≤ 10μM
RXRB_MOUSE P28704 Retinoid X Receptor Beta, Mouse 3 0.44 Binding ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 7.5 0.42 Binding ≤ 10μM
RXRB_RAT P49743 Retinoid X Receptor Beta, Rat 20 0.40 Binding ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 12 0.41 Binding ≤ 10μM
RXRG_MOUSE P28705 Retinoid X Receptor Gamma, Mouse 3 0.44 Binding ≤ 10μM
RXRG_RAT Q5BJR8 Retinoid X Receptor Gamma, Rat 18 0.40 Binding ≤ 10μM
Z80110 Z80110 CV-1 (Kidney Cells) 17 0.40 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 161 0.35 Functional ≤ 10μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 11 0.41 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% )