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)	-2.55	-0.44	-40.12	3	3	0	68	75.067	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.55	-0.82	-42.26	2	3	-1	66	74.059	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
UniProt Database Links	053R_FRG3G; 068R_FRG3G; 087L_FRG3G; 123L_IIV3; 261R_IIV6; 2ABD_CHICK; 2ABD_HUMAN; 2ABD_MOUSE; 2ABD_RAT; 3BP5L_BOVIN; 3BP5L_HUMAN; 3BP5L_PONAB; 3XYN1_VIBSX; 3XYN_ALCSP; 458R_IIV6; 4FTAS_STRCT; 7DMAW_ASPFU; A16_FOWPN; A16_RABPU; A16_VACCA; A16_VACCC; A16_VA	ChEBI
UniProt Database Links	053R_FRG3G; 458R_IIV6; 4FTAS_STRCT; A16_FOWPN; A16_RABPU; A16_VACCA; A16_VACCC; A16_VACCT; A16_VACCW; A16_VAR67; AACL1_BRADU; AACL2_BRADU; AACL_AGRT5; AACP1_BRADU; AACP2_BRADU; AACP_AGRT5; AAKB1_BOVIN; AAKB1_HUMAN; AAKB1_MOUSE; AAKB1_PONAB; AAKB1_RAT; AAM	ChEBI
Melting_Point	175-178?	Alfa-Aesar
Melting_Point	175-178°	Alfa-Aesar
Mp [°C]	178 - 182	Acros Organics
Mp [°C]	182	Acros Organics
Mp [°C]	197 - 201	Acros Organics
MP	240 °C (dec.)(lit.)	Indofine
Melting_Point	240? dec.	Alfa-Aesar
MP	246 - 248	Enamine Building Blocks
MP	246...248	Enamine Building Blocks
ALOGPS_SOLUBILITY	5.52e+02 g/l	DrugBank-nutriceuticals
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	98%	Fluorochem
BP [°C]	>233	Acros Organics
Melting_Point	ca 245? dec.	Alfa-Aesar
Melting_Point	ca 245° dec.	Alfa-Aesar
Patent Database Links	EP0806203; EP0806411; EP0811599; EP0811600; EP0870760; EP0898963; EP0922699; EP0933365; EP0971025; EP1041070; EP1043322; EP1082304; EP1088550; EP1106609; EP1110552; EP1113008; EP1123929; EP1132380; EP1151994; EP1151997; EP1157987; EP1167353; EP1219634; EP	ChEBI
SOLUBILITY	H2O: 100 mg/mL	Indofine
Notes	Ph.Eur, Pyrogen freeComponent of tris-glycine-sds running buffers forpolyacrylamide gel electrophoresis	Apollo Scientific Bioactives
Reactome Database Links	REACT_11108; REACT_111140; REACT_111222; REACT_11159; REACT_13449; REACT_1345; REACT_13482; REACT_13564; REACT_13677; REACT_14785; REACT_14802; REACT_14841; REACT_14843; REACT_14851; REACT_150428; REACT_15395; REACT_15471; REACT_15522; REACT_16972; REACT_	ChEBI
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1-2-E	Glycine Receptor Subunit Alpha-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	1.46	Binding ≤ 10μM
GLRA2-2-E	Glycine Receptor Subunit Alpha-2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	1.46	Binding ≤ 10μM
GLRA3-2-E	Glycine Receptor Alpha-3 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	1.46	Binding ≤ 10μM
GLRA4-2-E	Glycine Receptor Alpha-4 Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	1.46	Binding ≤ 10μM
GLRB-2-E	Glycine Receptor Beta Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	1.46	Binding ≤ 10μM
NMDZ1-4-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	6200	1.46	Binding ≤ 10μM
Z104302-3-O	Glutamate NMDA Receptor (cluster #3 Of 7), Other	Other	86	1.98	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	250	1.85	Binding ≤ 1μM
Z104302	Z104302	Glutamate NMDA Receptor	170	1.90	Binding ≤ 1μM
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	250	1.85	Binding ≤ 10μM
Z104302	Z104302	Glutamate NMDA Receptor	170	1.90	Binding ≤ 10μM
GLRA1_RAT	P07727	Glycine Receptor Alpha-1 Chain, Rat	6000	1.46	Binding ≤ 10μM
GLRA2_RAT	P22771	Glycine Receptor Alpha-2 Chain, Rat	6000	1.46	Binding ≤ 10μM
GLRA3_RAT	P24524	Glycine Receptor Alpha-3 Chain, Rat	6000	1.46	Binding ≤ 10μM
GLRA4_MOUSE	Q61603	Glycine Receptor Alpha-4 Chain, Mouse	6000	1.46	Binding ≤ 10μM
GLRB_RAT	P20781	Glycine Receptor Beta Chain, Rat	6000	1.46	Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Aflatoxin activation and detoxification	Homo sapiens Gallus gallus Taeniopygia guttata Rattus norvegicus Bos taurus Danio rerio Sus scrofa Drosophila melanogaster Mus musculus Xenopus tropicalis Canis familiaris Schizosaccharomyces pombe
Amino acid transport across the plasma membrane	Schizosaccharomyces pombe Homo sapiens Drosophila melanogaster Taeniopygia guttata Canis familiaris Bos taurus Mus musculus Saccharomyces cerevisiae Arabidopsis thaliana Caenorhabditis elegans Xenopus tropicalis Rattus norvegicus Gallus gallus Danio rerio Sus scrofa Oryza sativa
Antigen Presentation: Folding, assembly and peptide loading of class I MHC	Caenorhabditis elegans Gallus gallus Homo sapiens Rattus norvegicus Mus musculus Sus scrofa Drosophila melanogaster Danio rerio Xenopus tropicalis Oryza sativa Bos taurus Dictyostelium discoideum Canis familiaris
Antigen processing: Ubiquitination & Proteasome degradation	Schizosaccharomyces pombe Bos taurus Homo sapiens Xenopus tropicalis Canis familiaris Sus scrofa Caenorhabditis elegans Arabidopsis thaliana Plasmodium falciparum Danio rerio Oryza sativa Mus musculus Saccharomyces cerevisiae Drosophila melanogaster Rattus norvegicus Dictyostelium discoideum Taeniopygia guttata Gallus gallus
Carnitine synthesis	Taeniopygia guttata Dictyostelium discoideum Rattus norvegicus Saccharomyces cerevisiae Gallus gallus Drosophila melanogaster Homo sapiens Arabidopsis thaliana Mus musculus Caenorhabditis elegans Canis familiaris Xenopus tropicalis Schizosaccharomyces pombe Bos taurus Plasmodium falciparum Oryza sativa Danio rerio
Conjugation of benzoate with glycine	Bos taurus Mus musculus Danio rerio Sus scrofa Canis familiaris Rattus norvegicus Homo sapiens
Conjugation of salicylate with glycine	Rattus norvegicus Sus scrofa Danio rerio Homo sapiens Mus musculus Bos taurus Canis familiaris
Creatine metabolism	Homo sapiens Rattus norvegicus Sus scrofa Bos taurus Mus musculus Taeniopygia guttata Canis familiaris Xenopus tropicalis Danio rerio Gallus gallus
CREB phosphorylation through the activation of CaMKII	Bos taurus Canis familiaris Gallus gallus Xenopus tropicalis Drosophila melanogaster Taeniopygia guttata Rattus norvegicus Mus musculus Danio rerio Sus scrofa Caenorhabditis elegans Homo sapiens
Cross-presentation of soluble exogenous antigens (endosomes)	Arabidopsis thaliana Sus scrofa Mus musculus Canis familiaris Saccharomyces cerevisiae Oryza sativa Danio rerio Schizosaccharomyces pombe Bos taurus Plasmodium falciparum Xenopus tropicalis Drosophila melanogaster Rattus norvegicus Dictyostelium discoideum Taeniopygia guttata Caenorhabditis elegans Gallus gallus Homo sapiens
Cytosolic tRNA aminoacylation	Gallus gallus Xenopus tropicalis Homo sapiens Drosophila melanogaster Sus scrofa Dictyostelium discoideum Schizosaccharomyces pombe Bos taurus Saccharomyces cerevisiae Canis familiaris Rattus norvegicus Danio rerio Caenorhabditis elegans Mus musculus Oryza sativa Plasmodium falciparum Arabidopsis thaliana Taeniopygia guttata
De novo synthesis of IMP	Gallus gallus
Endosomal/Vacuolar pathway	Bos taurus Taeniopygia guttata Drosophila melanogaster Xenopus tropicalis Mus musculus Gallus gallus Rattus norvegicus Danio rerio Homo sapiens Canis familiaris Caenorhabditis elegans Dictyostelium discoideum Sus scrofa
EPHB-mediated forward signaling	Caenorhabditis elegans Sus scrofa Xenopus tropicalis Homo sapiens Drosophila melanogaster Bos taurus Taeniopygia guttata Rattus norvegicus Canis familiaris Mus musculus Gallus gallus Danio rerio
ER-Phagosome pathway	Saccharomyces cerevisiae Schizosaccharomyces pombe Arabidopsis thaliana Oryza sativa Plasmodium falciparum Xenopus tropicalis Mus musculus Dictyostelium discoideum Drosophila melanogaster Caenorhabditis elegans Homo sapiens Gallus gallus Rattus norvegicus Bos taurus Sus scrofa Taeniopygia guttata Danio rerio Canis familiaris
Glutathione synthesis and recycling	Plasmodium falciparum Canis familiaris Drosophila melanogaster Gallus gallus Taeniopygia guttata Caenorhabditis elegans Bos taurus Dictyostelium discoideum Sus scrofa Saccharomyces cerevisiae Danio rerio Homo sapiens Oryza sativa Arabidopsis thaliana Schizosaccharomyces pombe Rattus norvegicus Mus musculus Xenopus tropicalis
Glyoxylate metabolism	Gallus gallus Bos taurus Saccharomyces cerevisiae Oryza sativa Danio rerio Taeniopygia guttata Drosophila melanogaster Dictyostelium discoideum Caenorhabditis elegans Sus scrofa Homo sapiens Schizosaccharomyces pombe Canis familiaris Arabidopsis thaliana Rattus norvegicus Mus musculus Xenopus tropicalis
Heme biosynthesis	Drosophila melanogaster Saccharomyces cerevisiae Rattus norvegicus Sus scrofa Plasmodium falciparum Schizosaccharomyces pombe Canis familiaris Bos taurus Homo sapiens Taeniopygia guttata Gallus gallus Mus musculus Xenopus tropicalis Oryza sativa Dictyostelium discoideum Danio rerio
Heme synthesis	Gallus gallus
Ligand-gated ion channel transport	Sus scrofa Drosophila melanogaster Rattus norvegicus Canis familiaris Danio rerio Taeniopygia guttata Gallus gallus Homo sapiens Caenorhabditis elegans Mus musculus Bos taurus Xenopus tropicalis
Metabolism of folate and pterines	Drosophila melanogaster Danio rerio Schizosaccharomyces pombe Arabidopsis thaliana Xenopus tropicalis Homo sapiens Oryza sativa Saccharomyces cerevisiae Caenorhabditis elegans Rattus norvegicus Dictyostelium discoideum Gallus gallus Bos taurus Taeniopygia guttata Plasmodium falciparum Canis familiaris Mus musculus
Mitochondrial tRNA aminoacylation	Canis familiaris Gallus gallus Caenorhabditis elegans Rattus norvegicus Sus scrofa Bos taurus Oryza sativa Danio rerio Mus musculus Drosophila melanogaster Dictyostelium discoideum Saccharomyces cerevisiae Arabidopsis thaliana Homo sapiens Xenopus tropicalis Schizosaccharomyces pombe Taeniopygia guttata Plasmodium falciparum
Na+/Cl- dependent neurotransmitter transporters	Sus scrofa Taeniopygia guttata Rattus norvegicus Gallus gallus Drosophila melanogaster Homo sapiens Canis familiaris Bos taurus Xenopus tropicalis Mus musculus Danio rerio Caenorhabditis elegans
Proton-coupled neutral amino acid transporters	Canis familiaris Taeniopygia guttata Homo sapiens Gallus gallus Arabidopsis thaliana Caenorhabditis elegans Drosophila melanogaster Mus musculus Saccharomyces cerevisiae Danio rerio Oryza sativa Xenopus tropicalis Sus scrofa Schizosaccharomyces pombe Bos taurus Rattus norvegicus
Proton/oligonucleotide cotransporters	Xenopus tropicalis Canis familiaris Arabidopsis thaliana Homo sapiens Caenorhabditis elegans Danio rerio Mus musculus Oryza sativa Rattus norvegicus Taeniopygia guttata Dictyostelium discoideum Gallus gallus Drosophila melanogaster Bos taurus Sus scrofa
Purine ribonucleoside monophosphate biosynthesis	Arabidopsis thaliana Rattus norvegicus Danio rerio Drosophila melanogaster Taeniopygia guttata Xenopus tropicalis Caenorhabditis elegans Bos taurus Saccharomyces cerevisiae Oryza sativa Dictyostelium discoideum Gallus gallus Mus musculus Sus scrofa Homo sapiens Schizosaccharomyces pombe Canis familiaris
Ras activation uopn Ca2+ infux through NMDA receptor	Gallus gallus Xenopus tropicalis Canis familiaris Homo sapiens Rattus norvegicus Mus musculus Danio rerio Bos taurus Sus scrofa Taeniopygia guttata
Recycling of bile acids and salts	Gallus gallus Canis familiaris Homo sapiens Taeniopygia guttata Danio rerio Bos taurus Rattus norvegicus Sus scrofa Xenopus tropicalis Caenorhabditis elegans Mus musculus
Sulfur amino acid metabolism	Gallus gallus Rattus norvegicus Bos taurus Danio rerio Saccharomyces cerevisiae Caenorhabditis elegans Dictyostelium discoideum Sus scrofa Canis familiaris Xenopus tropicalis Mus musculus Drosophila melanogaster Homo sapiens Schizosaccharomyces pombe Taeniopygia guttata
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol	Danio rerio Caenorhabditis elegans Gallus gallus Sus scrofa Mus musculus Taeniopygia guttata Rattus norvegicus Xenopus tropicalis Canis familiaris Homo sapiens Bos taurus
Synthesis of Leukotrienes (LT) and Eoxins (EX)	Sus scrofa Rattus norvegicus Taeniopygia guttata Gallus gallus Bos taurus Danio rerio Canis familiaris Drosophila melanogaster Homo sapiens Mus musculus Schizosaccharomyces pombe Xenopus tropicalis
Transport of inorganic cations/anions and amino acids/oligopeptides	Gallus gallus Sus scrofa Mus musculus Rattus norvegicus Saccharomyces cerevisiae Drosophila melanogaster Caenorhabditis elegans Xenopus tropicalis Danio rerio Canis familiaris Bos taurus Taeniopygia guttata Homo sapiens Arabidopsis thaliana Oryza sativa
Unblocking of NMDA receptor, glutamate binding and activation	Homo sapiens Gallus gallus Bos taurus Xenopus tropicalis Sus scrofa Mus musculus Canis familiaris Taeniopygia guttata Caenorhabditis elegans Rattus norvegicus Drosophila melanogaster Danio rerio

Reactome Annotations from Targets (via Uniprot)

Description	Species
CREB phosphorylation through the activation of CaMKII	Rattus norvegicus (NMDZ1_RAT)
EPHB-mediated forward signaling	Rattus norvegicus (NMDZ1_RAT)
Ligand-gated ion channel transport	Rattus norvegicus (GLRB_RAT)
Ras activation uopn Ca2+ infux through NMDA receptor	Rattus norvegicus (NMDZ1_RAT)
Unblocking of NMDA receptor, glutamate binding and activation	Rattus norvegicus (NMDZ1_RAT)

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

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

Synonyms (224)
Vendors (57)
Annotations (34)
Representations (2)
Notes (23)
Targets (9)
Clustered (7)
Reactome (5)
Rings (0)
Analogs (0)