UCSF

ZINC01536875

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 32 Yes

Popular Name: MK-886 MK-886

Find On: PubMed — Wikipedia — Google

CAS Numbers: 118414-82-7 , 118414-82-7; 118427-55-7 , 118427-55-7 , [118427-55-7]

Download: MOL2 SDF SMILES Flexibase

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) 8.31 17.19 -45.93 0 3 -1 45 471.086 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1311 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1311 NIH Clinical Collection via PubChem

Activity (Go SEA)

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 26 0.33 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 90 0.31 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 1100 0.26 Binding ≤ 10μM
PGES2-1-E Prostaglandin E Synthase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.25 Binding ≤ 10μM
PTGES-1-E Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.24 Binding ≤ 10μM
AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.28 Functional ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.36 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.25 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 3 0.37 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.23 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 50 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 200 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AL5AP_HUMAN P20292 5-lipoxygenase Activating Protein, Human 23 0.33 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 60 0.32 Binding ≤ 1μM
Z50587 Z50587 Homo Sapiens 2.5 0.38 Binding ≤ 1μM
AL5AP_HUMAN P20292 5-lipoxygenase Activating Protein, Human 23 0.33 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 60 0.32 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 2.5 0.38 Binding ≤ 10μM
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 1600 0.25 Binding ≤ 10μM
PGES2_HUMAN Q9H7Z7 Prostaglandin E Synthase 2, Human 1600 0.25 Binding ≤ 10μM
AL5AP_HUMAN P20292 5-lipoxygenase Activating Protein, Human 30 0.33 Functional ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 5 0.36 Functional ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 30 0.33 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 2100 0.25 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.24 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 200 0.29 Functional ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 2000 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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