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

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)