UCSF

ZINC58558778

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 21 Yes

Popular Name: (1R,6S)-6-(3,4-dichlorophenyl)-1-[(1R)-1-methoxybut-3-enyl]-3-azabicyclo[4.1.0]heptane (1R,6S)-6-(3,4-dichlorophenyl)-1…

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) 3.90 8.54 -45.29 2 2 1 26 327.275 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP2CJ-2-E Cytochrome P450 2C19 (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.25892541 0.59 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1 0.60 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.125892541 0.66 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.25892541 0.59 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1 0.60 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.125892541 0.66 Binding ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 3000 0.37 ADME/T ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 3000 0.37 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 3000 0.37 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 3000 0.37 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3000 0.37 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
CYP2E1 reactions
Dopamine clearance from the synaptic cleft
Fatty acids
Methylation
Miscellaneous substrates
Na+/Cl- dependent neurotransmitter transporters
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

Rings

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

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