UCSF

ZINC03044941

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 33 Yes

Popular Name: (2-p-phenetyl-4-quinolyl)-(4-pyridin-1-ium-2-ylpiperazino)methanone (2-p-phenetyl-4-quinolyl)-(4-pyr…

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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) 4.15 12.61 -41.06 1 6 1 60 439.539 5 ↓
Mid Mid (pH 6-8) 4.15 12.29 -12.67 0 6 0 59 438.531 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LUCI-1-E Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LUCI_PHOPY P08659 Luciferin 4-monooxygenase, Phopy 500 0.27 Binding ≤ 1μM
LUCI_PHOPY P08659 Luciferin 4-monooxygenase, Phopy 500 0.27 Binding ≤ 10μM

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

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