UCSF

ZINC34028235

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2009 17 Yes

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) 2.91 6.92 -41.98 2 3 1 50 253.753 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 51 0.60 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 7100 0.42 Binding ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 400 0.53 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 51 0.60 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 3600 0.45 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 7100 0.42 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 400 0.53 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Na+/Cl- dependent neurotransmitter transporters
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)
Xenobiotics

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