UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-Amino-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)thiazol-4(5H)-one (Z)-2-Amino-5-(3,5-di-tert-butyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 770 0.37 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 69 0.44 Binding ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 1200 0.36 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) 4.69 5.7 -18.8 3 4 0 76 332.469 3 ↓
Hi High (pH 8-9.5) 4.69 5.77 -43.7 2 4 -1 74 331.461 3 ↓

Analogs

38204974
38204974

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Popular Name: BRD-K60441334-001-01-3 BRD-K60441334-001-01-3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 380 0.39 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 12 0.48 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 380 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) 5.33 7.04 -43.18 1 3 -1 56 348.513 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MK-591 MK-591

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.18 Binding ≤ 10μM
AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.17 Functional ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 8 0.28 Functional ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 8000 0.17 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.22 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.27 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5200 0.18 ADME/T ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 510 0.21 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 500 0.22 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 510 0.21 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2 0.30 Functional ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 6 0.28 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) 8.57 1.77 -52.69 0 5 -1 67 586.177 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BW A4C BW A4C

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 80 0.47 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 40 0.49 Functional ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.47 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) 3.47 7.18 -11.04 1 4 0 50 283.327 5 ↓
Hi High (pH 8-9.5) 3.47 8.14 -43.86 0 4 -1 53 282.319 5 ↓

Analogs

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Popular Name: 2,4-Thiazolidinedione, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-; 5-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2,4-thiazolidinedione; CI 987; LS-151295 2,4-Thiazolidinedione, 5-((3,5-b…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 350 0.39 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 350 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) 4.53 0.13 -6.94 2 4 0 70 333.453 3 ↓

Analogs

5985
5985

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Popular Name: A-85761 A-85761

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 200 0.43 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 160 0.43 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 23 0.49 Functional ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 23 0.49 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) 3.72 -1.79 -14.29 3 4 0 66 318.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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: MECLOFENAMATE SODIUM MECLOFENAMATE SODIUM

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABPI-3-E Fatty Acid Binding Protein Intestinal (cluster #3 Of 3), Eukaryotic Eukaryotes 8900 0.37 Binding ≤ 10μM
FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 379 0.47 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 400 0.47 Binding ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.52 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) 5.63 8.75 -48.65 1 3 -1 52 295.145 3 ↓
Hi High (pH 8-9.5) 2.68 5.29 -5.41 0 1 0 12 145.205 0 ↓

Analogs

15683
15683

Draw Identity 99% 90% 80% 70%

Popular Name: A-78773 A-78773

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 80 0.45 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 298 0.42 Binding ≤ 10μM
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 70 0.46 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 80 0.45 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.45 Functional ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 54 0.46 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) 2.75 0.03 -13.97 3 6 0 88 304.277 3 ↓
Hi High (pH 8-9.5) 2.51 0.23 -46.69 2 6 -1 92 303.269 4 ↓

Analogs

896731
896731

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Popular Name: Zileuton Zileuton

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 830 0.53 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.56 Binding ≤ 10μM
LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.53 Functional ≤ 10μM
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 500 0.55 Functional ≤ 10μM
Z100741-2-O MC9 (Mast Cells) (cluster #2 Of 2), Other Other 550 0.55 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 700 0.54 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2400 0.49 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2000 0.50 Functional ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.61 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) 2.47 2.54 -10.68 3 4 0 67 236.296 2 ↓
Hi High (pH 8-9.5) 2.47 3.13 -43.84 2 4 -1 69 235.288 2 ↓

Analogs

850
850

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Popular Name: Zileuton Zileuton

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Vendors

And 32 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 830 0.53 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.56 Binding ≤ 10μM
LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.53 Functional ≤ 10μM
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 500 0.55 Functional ≤ 10μM
Z100741-2-O MC9 (Mast Cells) (cluster #2 Of 2), Other Other 550 0.55 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 700 0.54 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2400 0.49 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2000 0.50 Functional ≤ 10μM
Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.61 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) 2.46 -3.7 -10.6 3 4 0 66 236.296 2 ↓
Hi High (pH 8-9.5) 2.22 -3.5 -44.43 2 4 -1 70 235.288 3 ↓

Parameters Provided:

annotation.name = Z80419
anotation.type = F10
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 'Z80419' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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