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)	-4.71	-8.52	-463.16	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-8.49	-497.6	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-7.37	-637.17	3	15	-6	278	414.045	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.71	-8.52	-452.58	4	15	-5	275	415.053	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.71	-10.78	-190.88	6	15	-3	269	417.069	6	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
UniProt Database Links	ANK2_HUMAN; ANK2_MOUSE; CAS_ARATH; CDS1_ARATH; CDS1_SOLTU; CIB1_BOVIN; CIB1_HUMAN; CIB1_MOUSE; CIB1_RAT; CIB1_SHEEP; CSF1R_FELCA; CSF1R_HUMAN; CSF1R_MOUSE; CSF1R_RAT; DPNP1_ARATH; ERL2A_XENLA; ERL2B_XENLA; ERLN1_DANRE; ERLN1_HUMAN; ERLN1_MOUSE; ERLN1_PONA	ChEBI
Patent Database Links	EP1607745	ChEBI
UniProt Database Links	I5P1_CAEEL; I5P1_CANFA; I5P1_HUMAN; INP5K_HUMAN; INP5K_MOUSE; IP3KA_HUMAN; IP3KA_MOUSE; IP3KA_RAT; IP3KB_HUMAN; IP3KB_RAT; IP3KC_HUMAN; IP3KC_MOUSE; IP3KC_RAT; IP5P1_ARATH; IP5P2_ARATH; IP5P3_ARATH; IP5PB_ARATH; IP5PC_ARATH; IP5PD_ARATH; PI5PA_HUMAN; PI5P	ChEBI
Reactome Database Links	REACT_1144; REACT_118637; REACT_118781; REACT_118808; REACT_12008; REACT_12074; REACT_12078; REACT_12585; REACT_150242; REACT_150270; REACT_150282; REACT_150317; REACT_150328; REACT_150347; REACT_150358; REACT_150377; REACT_150392; REACT_150402; REACT_150	ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.38	Binding ≤ 10μM
ITPR2-1-E	Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.39	Binding ≤ 10μM
ITPR3-1-E	Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.48	Binding ≤ 10μM
ITPR1-1-E	Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.44	Functional ≤ 10μM
Z50591-2-O	Bos Taurus (cluster #2 Of 3), Other	Other	10	0.47	Binding ≤ 10μM
Z50597-4-O	Rattus Norvegicus (cluster #4 Of 12), Other	Other	90	0.41	Functional ≤ 10μM
Z50597-4-O	Rattus Norvegicus (cluster #4 Of 12), Other	Other	119	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50591	Z50591	Bos Taurus	10	0.47	Binding ≤ 1μM
ITPR1_HUMAN	Q14643	Inositol 1,4,5-trisphosphate Receptor Type 1, Human	200	0.39	Binding ≤ 1μM
ITPR1_RAT	P29994	Inositol 1,4,5-trisphosphate Receptor Type 1, Rat	0.21	0.56	Binding ≤ 1μM
ITPR2_HUMAN	Q14571	Inositol 1,4,5-trisphosphate Receptor Type 2, Human	200	0.39	Binding ≤ 1μM
ITPR2_RAT	P29995	Inositol 1,4,5-trisphosphate Receptor Type 2, Rat	10	0.47	Binding ≤ 1μM
ITPR3_RAT	Q63269	Inositol 1,4,5-trisphosphate Receptor Type 3, Rat	10	0.47	Binding ≤ 1μM
ITPR3_HUMAN	Q14573	Inositol 1,4,5-trisphosphate Receptor Type 3, Human	195	0.39	Binding ≤ 1μM
Z50591	Z50591	Bos Taurus	10	0.47	Binding ≤ 10μM
ITPR1_HUMAN	Q14643	Inositol 1,4,5-trisphosphate Receptor Type 1, Human	200	0.39	Binding ≤ 10μM
ITPR1_RAT	P29994	Inositol 1,4,5-trisphosphate Receptor Type 1, Rat	0.21	0.56	Binding ≤ 10μM
ITPR2_HUMAN	Q14571	Inositol 1,4,5-trisphosphate Receptor Type 2, Human	200	0.39	Binding ≤ 10μM
ITPR2_RAT	P29995	Inositol 1,4,5-trisphosphate Receptor Type 2, Rat	10	0.47	Binding ≤ 10μM
ITPR3_RAT	Q63269	Inositol 1,4,5-trisphosphate Receptor Type 3, Rat	10	0.47	Binding ≤ 10μM
ITPR3_HUMAN	Q14573	Inositol 1,4,5-trisphosphate Receptor Type 3, Human	195	0.39	Binding ≤ 10μM
ITPR1_RAT	P29994	Inositol 1,4,5-trisphosphate Receptor Type 1, Rat	20	0.45	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	119	0.40	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Acetylcholine regulates insulin secretion	Dictyostelium discoideum Xenopus tropicalis Arabidopsis thaliana Drosophila melanogaster Bos taurus Gallus gallus Homo sapiens Danio rerio Oryza sativa Rattus norvegicus Mus musculus Taeniopygia guttata Caenorhabditis elegans Sus scrofa
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge	Rattus norvegicus Xenopus tropicalis Caenorhabditis elegans Sus scrofa Mus musculus Danio rerio Homo sapiens Drosophila melanogaster Canis familiaris Gallus gallus Taeniopygia guttata Bos taurus
Ca2+ pathway	Danio rerio Caenorhabditis elegans Xenopus tropicalis Canis familiaris Bos taurus Mus musculus Homo sapiens Sus scrofa Taeniopygia guttata Drosophila melanogaster Rattus norvegicus Gallus gallus
DAG and IP3 signaling	Plasmodium falciparum Gallus gallus Canis familiaris Bos taurus Oryza sativa Mus musculus Taeniopygia guttata Sus scrofa Caenorhabditis elegans Arabidopsis thaliana Rattus norvegicus Danio rerio Xenopus tropicalis Dictyostelium discoideum Drosophila melanogaster Homo sapiens
Effects of PIP2 hydrolysis	Homo sapiens Xenopus tropicalis Gallus gallus Drosophila melanogaster Canis familiaris Sus scrofa Mus musculus Taeniopygia guttata Bos taurus Rattus norvegicus Caenorhabditis elegans Danio rerio
Elevation of cytosolic Ca2+ levels	Sus scrofa Caenorhabditis elegans Gallus gallus Canis familiaris Taeniopygia guttata Rattus norvegicus Bos taurus Mus musculus Drosophila melanogaster Homo sapiens Xenopus tropicalis Danio rerio
Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion	Dictyostelium discoideum Taeniopygia guttata Oryza sativa Bos taurus Mus musculus Homo sapiens Gallus gallus Drosophila melanogaster Caenorhabditis elegans Sus scrofa Arabidopsis thaliana Xenopus tropicalis Rattus norvegicus Danio rerio
FCERI mediated Ca+2 mobilization	Rattus norvegicus Homo sapiens Canis familiaris Sus scrofa Xenopus tropicalis Drosophila melanogaster Mus musculus Danio rerio Caenorhabditis elegans Bos taurus Taeniopygia guttata Gallus gallus
G alpha (q) signalling events	Taeniopygia guttata Caenorhabditis elegans Danio rerio Oryza sativa Drosophila melanogaster Sus scrofa Xenopus tropicalis Homo sapiens Gallus gallus Arabidopsis thaliana Bos taurus Canis familiaris Dictyostelium discoideum Mus musculus Rattus norvegicus
G beta:gamma signalling through PLC beta	Xenopus tropicalis Homo sapiens Gallus gallus Canis familiaris Danio rerio Rattus norvegicus Bos taurus Taeniopygia guttata Mus musculus
Generation of second messenger molecules	Gallus gallus Bos taurus Plasmodium falciparum Arabidopsis thaliana Homo sapiens Canis familiaris Rattus norvegicus Drosophila melanogaster Caenorhabditis elegans Sus scrofa Oryza sativa Dictyostelium discoideum Taeniopygia guttata Danio rerio Mus musculus Xenopus tropicalis
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion	Canis familiaris Homo sapiens Danio rerio Mus musculus Drosophila melanogaster Caenorhabditis elegans Rattus norvegicus Gallus gallus Xenopus tropicalis Taeniopygia guttata Sus scrofa Bos taurus
GPVI-mediated activation cascade	Caenorhabditis elegans Drosophila melanogaster Oryza sativa Homo sapiens Bos taurus Rattus norvegicus Dictyostelium discoideum Sus scrofa Mus musculus Danio rerio Canis familiaris Taeniopygia guttata Plasmodium falciparum Xenopus tropicalis Arabidopsis thaliana Gallus gallus
IP3 and IP4 transport between cytosol and nucleus	Homo sapiens
IPs transport between ER lumen and cytosol	Homo sapiens
PLC beta mediated events	Mus musculus Rattus norvegicus Schizosaccharomyces pombe Xenopus tropicalis Homo sapiens Gallus gallus Bos taurus Danio rerio Drosophila melanogaster Caenorhabditis elegans Saccharomyces cerevisiae Taeniopygia guttata Canis familiaris Sus scrofa Dictyostelium discoideum
Regulation of insulin secretion	Drosophila melanogaster Canis familiaris Danio rerio Gallus gallus Bos taurus Caenorhabditis elegans Xenopus tropicalis Taeniopygia guttata Sus scrofa Mus musculus Rattus norvegicus Homo sapiens
Role of phospholipids in phagocytosis	Xenopus tropicalis Caenorhabditis elegans Danio rerio Taeniopygia guttata Arabidopsis thaliana Sus scrofa Gallus gallus Oryza sativa Mus musculus Rattus norvegicus Drosophila melanogaster Plasmodium falciparum Dictyostelium discoideum Homo sapiens Canis familiaris Bos taurus
Role of second messengers in netrin-1 signaling	Caenorhabditis elegans Canis familiaris Arabidopsis thaliana Xenopus tropicalis Mus musculus Taeniopygia guttata Sus scrofa Rattus norvegicus Bos taurus Homo sapiens Drosophila melanogaster Oryza sativa Gallus gallus Plasmodium falciparum Danio rerio Dictyostelium discoideum
Synthesis of IP2, IP, and Ins in the cytosol	Xenopus tropicalis Danio rerio Arabidopsis thaliana Sus scrofa Oryza sativa Plasmodium falciparum Rattus norvegicus Mus musculus Canis familiaris Bos taurus Taeniopygia guttata Schizosaccharomyces pombe Gallus gallus Saccharomyces cerevisiae Drosophila melanogaster Dictyostelium discoideum Caenorhabditis elegans Homo sapiens
Synthesis of IP3 and IP4 in the cytosol	Danio rerio Oryza sativa Bos taurus Drosophila melanogaster Caenorhabditis elegans Taeniopygia guttata Homo sapiens Rattus norvegicus Mus musculus Xenopus tropicalis Dictyostelium discoideum Gallus gallus Saccharomyces cerevisiae Arabidopsis thaliana Plasmodium falciparum Sus scrofa Schizosaccharomyces pombe Canis familiaris
Synthesis of IPs in the ER lumen	Canis familiaris Drosophila melanogaster Taeniopygia guttata Bos taurus Oryza sativa Arabidopsis thaliana Xenopus tropicalis Dictyostelium discoideum Mus musculus Sus scrofa Gallus gallus Homo sapiens Danio rerio Rattus norvegicus
Synthesis of IPs in the nucleus	Arabidopsis thaliana Mus musculus Gallus gallus Xenopus tropicalis Taeniopygia guttata Plasmodium falciparum Oryza sativa Drosophila melanogaster Saccharomyces cerevisiae Schizosaccharomyces pombe Dictyostelium discoideum Bos taurus Danio rerio Caenorhabditis elegans Rattus norvegicus Homo sapiens
VEGFR2 mediated cell proliferation	Homo sapiens Mus musculus Gallus gallus Canis familiaris Drosophila melanogaster Sus scrofa Xenopus tropicalis Caenorhabditis elegans Dictyostelium discoideum Plasmodium falciparum Bos taurus Taeniopygia guttata Oryza sativa Danio rerio Rattus norvegicus Arabidopsis thaliana

Reactome Annotations from Targets (via Uniprot)

Description	Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge	Homo sapiens (ITPR2_HUMAN)
Ca2+ pathway	Homo sapiens (ITPR2_HUMAN)
cGMP effects	Homo sapiens (ITPR1_HUMAN)
DAG and IP3 signaling	Homo sapiens (ITPR2_HUMAN)
Effects of PIP2 hydrolysis	Homo sapiens (ITPR2_HUMAN)
Elevation of cytosolic Ca2+ levels	Homo sapiens (ITPR2_HUMAN)
FCERI mediated Ca+2 mobilization	Homo sapiens (ITPR2_HUMAN)
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion	Homo sapiens (ITPR2_HUMAN)
PLC beta mediated events	Homo sapiens (ITPR2_HUMAN)
Regulation of insulin secretion	Homo sapiens (ITPR2_HUMAN)
Role of phospholipids in phagocytosis	Homo sapiens (ITPR2_HUMAN)
VEGFR2 mediated cell proliferation	Homo sapiens (ITPR2_HUMAN)

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

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

Synonyms (20)
Vendors (6)
Annotations (19)
Representations (5)
Notes (4)
Targets (16)
Clustered (7)
Reactome (12)
Rings (0)
Analogs (0)