UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,2S,3S,4S,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] [(1R,2S,3S,4S,5R,6R)-2,3,6-trihy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IP3KA-1-E Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
IP3KB-1-E Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
IP3KC-1-E Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
P79248-1-E Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
PLCL1-1-E Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.43 Binding ≤ 10μM
Z50587-2-O Homo Sapiens (cluster #2 Of 9), Other Other 120 0.40 Functional ≤ 10μM
Z50592-2-O Oryctolagus Cuniculus (cluster #2 Of 8), Other Other 400 0.37 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 12), Other Other 90 0.41 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other Other 740 0.36 Functional ≤ 10μM
Z80419-2-O RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other Other 4300 0.31 Functional ≤ 10μM
Z80471-1-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other Other 52 0.42 Functional ≤ 10μM
Z81205-1-O Lvec Cell Line (cluster #1 Of 1), Other Other 247 0.39 Functional ≤ 10μM

Physical Representations

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.71 -7.85 -481.15 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.85 -481.58 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.85 -450.13 4 15 -5 275 415.053 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: D-myo-Inositol-1,4,5-triphosphate (sodium salt) D-myo-Inositol-1,4,5-triphosphat…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IP3KA-1-E Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
IP3KB-1-E Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
IP3KC-1-E Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
P79248-1-E Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
PLCL1-1-E Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.43 Binding ≤ 10μM
Z50587-2-O Homo Sapiens (cluster #2 Of 9), Other Other 120 0.40 Functional ≤ 10μM
Z50592-2-O Oryctolagus Cuniculus (cluster #2 Of 8), Other Other 400 0.37 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 12), Other Other 90 0.41 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other Other 740 0.36 Functional ≤ 10μM
Z80419-2-O RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other Other 4300 0.31 Functional ≤ 10μM
Z80471-1-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other Other 52 0.42 Functional ≤ 10μM
Z81205-1-O Lvec Cell Line (cluster #1 Of 1), Other Other 247 0.39 Functional ≤ 10μM

Physical Representations

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.71 -7.28 -483.55 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.28 -484.19 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.28 -448.71 4 15 -5 275 415.053 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: D-myo-Inositol-2,5,6-triphosphate (sodium salt) D-myo-Inositol-2,5,6-triphosphat…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IP3KA-1-E Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
IP3KB-1-E Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
IP3KC-1-E Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
P79248-1-E Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
PLCL1-1-E Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.43 Binding ≤ 10μM
Z50587-2-O Homo Sapiens (cluster #2 Of 9), Other Other 120 0.40 Functional ≤ 10μM
Z50592-2-O Oryctolagus Cuniculus (cluster #2 Of 8), Other Other 400 0.37 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 12), Other Other 90 0.41 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other Other 740 0.36 Functional ≤ 10μM
Z80419-2-O RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other Other 4300 0.31 Functional ≤ 10μM
Z80471-1-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other Other 52 0.42 Functional ≤ 10μM
Z81205-1-O Lvec Cell Line (cluster #1 Of 1), Other Other 247 0.39 Functional ≤ 10μM

Physical Representations

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.71 -7.82 -466.23 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.82 -447.76 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.82 -484.1 4 15 -5 275 415.053 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: D-myo-Inositol1,3,4-Trisphosphate,HexapotassiumSalt D-myo-Inositol1,3,4-Trisphosphat…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IP3KA-1-E Inositol-trisphosphate 3-kinase A (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
IP3KB-1-E Inositol-trisphosphate 3-kinase B (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
IP3KC-1-E Inositol 1,4,5-trisphosphate 3 Kinase C (cluster #1 Of 1), Eukaryotic Eukaryotes 3550 0.32 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR1-1-E Inositol 1,4,5-trisphosphate Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR2-1-E Inositol 1,4,5-trisphosphate Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ITPR3-1-E Inositol 1,4,5-trisphosphate Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
P79248-1-E Type 1 InsP3 Receptor Isoform S2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
PLCL1-1-E Inositol 1,4,5-trisphosphate Binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.43 Binding ≤ 10μM
Z50587-2-O Homo Sapiens (cluster #2 Of 9), Other Other 120 0.40 Functional ≤ 10μM
Z50592-2-O Oryctolagus Cuniculus (cluster #2 Of 8), Other Other 400 0.37 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 12), Other Other 90 0.41 Functional ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 12), Other Other 740 0.36 Functional ≤ 10μM
Z80419-2-O RBL-1 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other Other 4300 0.31 Functional ≤ 10μM
Z80471-1-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #1 Of 3), Other Other 52 0.42 Functional ≤ 10μM
Z81205-1-O Lvec Cell Line (cluster #1 Of 1), Other Other 247 0.39 Functional ≤ 10μM

Physical Representations

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.71 -8.3 -466.15 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -8.3 -448.27 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.16 -627.03 3 15 -6 278 414.045 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Inositol 1,4,5-trisphosphate Inositol 1,4,5-trisphosphate

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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

Physical Representations

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 (Ų) 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 ↓
Mid Mid (pH 6-8) -4.71 -8.49 -497.6 4 15 -5 275 415.053 6 ↓
Mid Mid (pH 6-8) -4.71 -7.37 -637.17 3 15 -6 278 414.045 6 ↓

Parameters Provided:

annotation.name = ITPR3_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ITPR3\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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