UCSF

ZINC01672534

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 14 Yes

Popular Name: Acridine Acridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 260-94-6 , 92-81-9

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) 4.03 0.16 -4.32 1 1 0 12 181.238 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 107-111? Alfa-Aesar
Melting_Point 107-111° Alfa-Aesar
Boiling_Point 346? Alfa-Aesar
Boiling_Point 346° Alfa-Aesar
PUBCHEM_PATENT_ID EP0771196A1; EP0771196B1; EP0774454A1; EP0774455A1; EP0774461A1; EP0878463A1; EP0878463B1; EP1046712A2; US5688826; US5717109; US5912248; US5916920; US5958960; US6160009; WO1996007405A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-5-E Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic Eukaryotes 1600 0.58 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1900 0.57 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1900 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1600 0.58 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 1900 0.57 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 1900 0.57 Binding ≤ 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% )