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_RAT	P29994	Inositol 1,4,5-trisphosphate Receptor Type 1, Rat	0.21	0.56	Binding ≤ 1μM
ITPR1_HUMAN	Q14643	Inositol 1,4,5-trisphosphate Receptor Type 1, Human	200	0.39	Binding ≤ 1μM
ITPR2_RAT	P29995	Inositol 1,4,5-trisphosphate Receptor Type 2, Rat	10	0.47	Binding ≤ 1μM
ITPR2_HUMAN	Q14571	Inositol 1,4,5-trisphosphate Receptor Type 2, Human	200	0.39	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	Sus scrofa Taeniopygia guttata Caenorhabditis elegans Dictyostelium discoideum Arabidopsis thaliana Drosophila melanogaster Xenopus tropicalis Bos taurus Gallus gallus Danio rerio Homo sapiens Rattus norvegicus Mus musculus Oryza sativa
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge	Bos taurus Rattus norvegicus Xenopus tropicalis Mus musculus Caenorhabditis elegans Sus scrofa Danio rerio Homo sapiens Drosophila melanogaster Canis familiaris Gallus gallus Taeniopygia guttata
Ca2+ pathway	Danio rerio Xenopus tropicalis Canis familiaris Bos taurus Caenorhabditis elegans Mus musculus Sus scrofa Taeniopygia guttata Homo sapiens Drosophila melanogaster Rattus norvegicus Gallus gallus
DAG and IP3 signaling	Homo sapiens Gallus gallus Plasmodium falciparum Canis familiaris Bos taurus Mus musculus Taeniopygia guttata Sus scrofa Caenorhabditis elegans Oryza sativa Arabidopsis thaliana Rattus norvegicus Danio rerio Drosophila melanogaster Xenopus tropicalis Dictyostelium discoideum
Effects of PIP2 hydrolysis	Danio rerio Gallus gallus Drosophila melanogaster Homo sapiens Xenopus tropicalis Canis familiaris Sus scrofa Mus musculus Bos taurus Taeniopygia guttata Caenorhabditis elegans Rattus norvegicus
Elevation of cytosolic Ca2+ levels	Homo sapiens Xenopus tropicalis Danio rerio Drosophila melanogaster Sus scrofa Caenorhabditis elegans Gallus gallus Bos taurus Canis familiaris Taeniopygia guttata Rattus norvegicus Mus musculus
Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion	Rattus norvegicus Danio rerio Xenopus tropicalis Dictyostelium discoideum Taeniopygia guttata Bos taurus Mus musculus Homo sapiens Oryza sativa Drosophila melanogaster Gallus gallus Sus scrofa Arabidopsis thaliana Caenorhabditis elegans
FCERI mediated Ca+2 mobilization	Rattus norvegicus Homo sapiens Canis familiaris Sus scrofa Xenopus tropicalis Drosophila melanogaster Mus musculus Danio rerio Caenorhabditis elegans Taeniopygia guttata Gallus gallus Bos taurus
G alpha (q) signalling events	Rattus norvegicus Taeniopygia guttata Caenorhabditis elegans Danio rerio Oryza sativa Drosophila melanogaster Sus scrofa Xenopus tropicalis Bos taurus Homo sapiens Gallus gallus Arabidopsis thaliana Dictyostelium discoideum Canis familiaris Mus musculus
G beta:gamma signalling through PLC beta	Mus musculus Xenopus tropicalis Homo sapiens Gallus gallus Canis familiaris Danio rerio Bos taurus Rattus norvegicus Taeniopygia guttata
Generation of second messenger molecules	Xenopus tropicalis Plasmodium falciparum Arabidopsis thaliana Gallus gallus Bos taurus Canis familiaris Rattus norvegicus Homo sapiens Drosophila melanogaster Sus scrofa Caenorhabditis elegans Oryza sativa Taeniopygia guttata Danio rerio Dictyostelium discoideum Mus musculus
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion	Taeniopygia guttata Sus scrofa Bos taurus Xenopus tropicalis Canis familiaris Homo sapiens Danio rerio Mus musculus Drosophila melanogaster Caenorhabditis elegans Gallus gallus Rattus norvegicus
GPVI-mediated activation cascade	Arabidopsis thaliana Gallus gallus Caenorhabditis elegans Drosophila melanogaster Oryza sativa Homo sapiens Dictyostelium discoideum Sus scrofa Bos taurus Rattus norvegicus Danio rerio Canis familiaris Mus musculus Taeniopygia guttata Plasmodium falciparum Xenopus tropicalis
IP3 and IP4 transport between cytosol and nucleus	Homo sapiens
IPs transport between ER lumen and cytosol	Homo sapiens
PLC beta mediated events	Dictyostelium discoideum Sus scrofa Schizosaccharomyces pombe Xenopus tropicalis Homo sapiens Gallus gallus Mus musculus Rattus norvegicus Danio rerio Bos taurus Drosophila melanogaster Saccharomyces cerevisiae Caenorhabditis elegans Taeniopygia guttata Canis familiaris
Regulation of insulin secretion	Homo sapiens Canis familiaris Drosophila melanogaster Gallus gallus Danio rerio Bos taurus Caenorhabditis elegans Taeniopygia guttata Sus scrofa Xenopus tropicalis Rattus norvegicus Mus musculus
Role of phospholipids in phagocytosis	Canis familiaris Bos taurus Homo sapiens Xenopus tropicalis Caenorhabditis elegans Taeniopygia guttata Danio rerio Gallus gallus Arabidopsis thaliana Sus scrofa Mus musculus Rattus norvegicus Oryza sativa Drosophila melanogaster Plasmodium falciparum Dictyostelium discoideum
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 Plasmodium falciparum Danio rerio Dictyostelium discoideum Oryza sativa Gallus gallus
Synthesis of IP2, IP, and Ins in the cytosol	Caenorhabditis elegans Homo sapiens Dictyostelium discoideum Xenopus tropicalis Danio rerio Oryza sativa Plasmodium falciparum Rattus norvegicus Arabidopsis thaliana Sus scrofa Canis familiaris Bos taurus Mus musculus Gallus gallus Taeniopygia guttata Schizosaccharomyces pombe Drosophila melanogaster Saccharomyces cerevisiae
Synthesis of IP3 and IP4 in the cytosol	Canis familiaris Danio rerio Oryza sativa Bos taurus Drosophila melanogaster Caenorhabditis elegans Homo sapiens Rattus norvegicus Taeniopygia guttata Dictyostelium discoideum Gallus gallus Saccharomyces cerevisiae Mus musculus Xenopus tropicalis Plasmodium falciparum Sus scrofa Arabidopsis thaliana Schizosaccharomyces pombe
Synthesis of IPs in the ER lumen	Rattus norvegicus Canis familiaris Drosophila melanogaster Bos taurus Oryza sativa Taeniopygia guttata Dictyostelium discoideum Arabidopsis thaliana Xenopus tropicalis Gallus gallus Mus musculus Sus scrofa Homo sapiens Danio rerio
Synthesis of IPs in the nucleus	Homo sapiens Gallus gallus Arabidopsis thaliana Mus musculus Plasmodium falciparum Oryza sativa Drosophila melanogaster Saccharomyces cerevisiae Xenopus tropicalis Taeniopygia guttata Schizosaccharomyces pombe Dictyostelium discoideum Bos taurus Caenorhabditis elegans Rattus norvegicus Danio rerio
VEGFR2 mediated cell proliferation	Rattus norvegicus Arabidopsis thaliana Taeniopygia guttata Oryza sativa Danio rerio Homo sapiens Mus musculus Canis familiaris Gallus gallus Drosophila melanogaster Sus scrofa Xenopus tropicalis Plasmodium falciparum Bos taurus Caenorhabditis elegans Dictyostelium discoideum

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)