UCSF

ZINC17042869

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 12th, 2008 23 No

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

Find On: PubMed — Wikipedia — Google

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) 5.33 7.04 -43.18 1 3 -1 56 348.513 3 ↓

Activity (Go SEA)

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 380 0.39 Binding ≤ 1μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 12 0.48 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 390 0.39 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 12 0.48 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 380 0.39 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 12 0.48 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 12 0.48 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1500 0.35 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 390 0.39 Binding ≤ 10μM
Z80419 Z80419 RBL-1 (Basophilic Leukemia Cells) 12 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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