UCSF

ZINC01548439

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 26 Yes

Popular Name: ROXINDOLE ROXINDOLE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112192-04-8 , 119742-13-1

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) 4.57 11.4 -42.95 3 3 1 40 347.482 6 ↓

Vendor Notes

Note Type Comments Provided By
Patent Database Links EP1987815; US2007249621; US2007270428; US2008214559 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.44 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 14 0.42 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.4 0.51 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 24 0.41 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.8 0.49 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.8 0.49 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 14 0.42 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.4 0.51 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 24 0.41 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.8 0.49 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.8 0.49 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.88 0.49 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.37 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
Serotonin receptors

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