UCSF

ZINC04006194

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 21 Yes

Popular Name: 3-(4-hydroxyphenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(4-hydroxyphenyl)-5H-indeno[1,…

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CAS Number: 161111-65-5

Other Names:

MFCD00232439

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) 3.20 5.51 -10.78 1 4 0 63 274.279 1 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 300 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 9900 0.33 Binding ≤ 10μM
HPGDS-1-E Hematopoietic Prostaglandin D Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPGDS_HUMAN O60760 Hematopoietic Prostaglandin D Synthase, Human 3800 0.36 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 9900 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glutathione conjugation
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

No pre-computed analogs available. Try a structural similarity search.