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)	2.35	7.4	-33.54	2	6	1	73	358.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	7.28	-11.07	1	6	0	72	357.435	7	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	3.80e-02 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	98%	Fluorochem
UniProt Database Links	ABHDB_MOUSE; CIDEA_MOUSE; CIDEC_MOUSE; PLPL2_RAT	ChEBI
Therapy	antidiabetic	SMDC MicroSource
Patent Database Links	EP1088824; EP1136071; EP1254667; EP1258253; EP1338600; EP1354882; EP1391460; EP1411055; EP1468997; EP1491541; EP1493448; EP1514550; EP1522310; EP1537858; EP1538164; EP1559710; EP1595544; EP1607396; EP1625847; EP1634605; EP1642593; EP1652913; EP1688148; EP	ChEBI
Patent Database Links	EP1468997; EP1553091; EP1854794; EP1884513; US2005014798; US2006264639; US2007225337; US2007265313; WO2005095390; WO2005105794; WO2006010653; WO2006125402	ChEBI
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01315r; 1 maleic acid	NIH Clinical Collection via PubChem
Target	PPAR	Selleck Chemicals
Reactome Database Links	REACT_15291; REACT_19346; REACT_19366; REACT_21412; REACT_22263; REACT_22436; REACT_27257	ChEBI
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01315r; SALT: 1 maleic acid	NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-2-E	Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic	Eukaryotes	832	0.34	Binding ≤ 10μM
PPARA-1-E	Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	4100	0.30	Binding ≤ 10μM
PPARD-2-E	Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic	Eukaryotes	3620	0.30	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.44	Binding ≤ 10μM
PPARG-1-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.40	Binding ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	325	0.36	Binding ≤ 10μM
PPARA-1-E	Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	4100	0.30	Functional ≤ 10μM
PPARG-2-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	76	0.40	Functional ≤ 10μM
PPARG-2-E	Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	210	0.37	Functional ≤ 10μM
Z80106-1-O	COS-1 (Kidney Cells) (cluster #1 Of 1), Other	Other	23	0.43	Functional ≤ 10μM
Z80169-1-O	Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other	Other	220	0.37	Functional ≤ 10μM
Z80561-1-O	U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	30	0.42	Functional ≤ 10μM
Z81117-1-O	Keratinocytes (Keratinocytes) (cluster #1 Of 2), Other	Other	8000	0.29	Functional ≤ 10μM
Z81135-4-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other	Other	5000	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	832	0.34	Binding ≤ 1μM
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	140	0.38	Binding ≤ 1μM
PPARG_RAT	O88275	Peroxisome Proliferator-activated Receptor Gamma, Rat	325	0.36	Binding ≤ 1μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	10	0.45	Binding ≤ 1μM
RXRA_RAT	Q05343	Retinoid X Receptor Alpha, Rat	325	0.36	Binding ≤ 1μM
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	832	0.34	Binding ≤ 10μM
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	140	0.38	Binding ≤ 10μM
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	3620	0.30	Binding ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	10	0.45	Binding ≤ 10μM
PPARG_RAT	O88275	Peroxisome Proliferator-activated Receptor Gamma, Rat	325	0.36	Binding ≤ 10μM
RARG_HUMAN	P13631	Retinoic Acid Receptor Gamma, Human	10000	0.28	Binding ≤ 10μM
RXRA_RAT	Q05343	Retinoid X Receptor Alpha, Rat	325	0.36	Binding ≤ 10μM
Z80106	Z80106	COS-1 (Kidney Cells)	23	0.43	Functional ≤ 10μM
Z80169	Z80169	Huh-7 (Hepatocellular Carcinoma)	220	0.37	Functional ≤ 10μM
Z81117	Z81117	Keratinocytes (Keratinocytes)	8000	0.29	Functional ≤ 10μM
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	5000	0.30	Functional ≤ 10μM
PPARA_HUMAN	Q07869	Peroxisome Proliferator-activated Receptor Alpha, Human	10000	0.28	Functional ≤ 10μM
PPARG_MOUSE	P37238	Peroxisome Proliferator-activated Receptor Gamma, Mouse	60	0.40	Functional ≤ 10μM
PPARG_HUMAN	P37231	Peroxisome Proliferator-activated Receptor Gamma, Human	10	0.45	Functional ≤ 10μM
Z80561	Z80561	U2OS (Osteosarcoma Cells)	30	0.42	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion	Xenopus tropicalis Rattus norvegicus Homo sapiens Canis familiaris Mus musculus Bos taurus Danio rerio Sus scrofa
Free fatty acid receptors	Xenopus tropicalis Homo sapiens Canis familiaris Mus musculus Danio rerio Rattus norvegicus Bos taurus Sus scrofa
G alpha (q) signalling events	Gallus gallus Danio rerio Sus scrofa Xenopus tropicalis Homo sapiens Taeniopygia guttata Rattus norvegicus Mus musculus Bos taurus Canis familiaris
PPARA activates gene expression	Taeniopygia guttata Mus musculus Sus scrofa Danio rerio Canis familiaris Bos taurus Drosophila melanogaster Gallus gallus Xenopus tropicalis Homo sapiens Rattus norvegicus
Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1)	Canis familiaris Homo sapiens Xenopus tropicalis Rattus norvegicus Danio rerio Bos taurus Mus musculus Sus scrofa
Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polyp	Sus scrofa Homo sapiens Rattus norvegicus Canis familiaris Bos taurus Mus musculus
Transcriptional Regulation of Adipocyte Differentiation in 3T3-L1 Pre-adipocytes	Mus musculus
Transcriptional regulation of white adipocyte differentiation	Canis familiaris Xenopus tropicalis Sus scrofa Taeniopygia guttata Rattus norvegicus Danio rerio Bos taurus Homo sapiens Gallus gallus Drosophila melanogaster Mus musculus

Reactome Annotations from Targets (via Uniprot)

Description	Species
Activation of gene expression by SREBF (SREBP)	Homo sapiens (PPARA_HUMAN)
BMAL1:CLOCK,NPAS2 activates circadian gene expression	Homo sapiens (PPARA_HUMAN)
Circadian Clock	Homo sapiens (PPARA_HUMAN)
Import of palmitoyl-CoA into the mitochondrial matrix	Homo sapiens (PPARD_HUMAN)
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2	Homo sapiens (AOFB_HUMAN)
Nuclear Receptor transcription pathway	Rattus norvegicus (PPARG_RAT) Homo sapiens (RARG_HUMAN)
PPARA activates gene expression	Rattus norvegicus (PPARG_RAT) Homo sapiens (PPARG_HUMAN)
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp	Homo sapiens (PPARA_HUMAN)
Regulation of pyruvate dehydrogenase (PDH) complex	Homo sapiens (PPARD_HUMAN)
REV-ERBA represses gene expression	Homo sapiens (PPARA_HUMAN)
RORA activates circadian gene expression	Homo sapiens (PPARA_HUMAN)
Transcriptional activation of mitochondrial biogenesis	Homo sapiens (PPARA_HUMAN)
Transcriptional regulation of white adipocyte differentiation	Homo sapiens (PPARG_HUMAN) Rattus norvegicus (PPARG_RAT)
YAP1- and WWTR1 (TAZ)-stimulated gene expression	Homo sapiens (PPARA_HUMAN)

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

Synonyms (114)
Vendors (43)
Annotations (31)
Representations (2)
Notes (12)
Targets (20)
Clustered (15)
Reactome (14)
Rings (0)
Analogs (2)