UCSF

ZINC38146181

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 46 No

Popular Name: DNC013748 DNC013748

Find On: PubMed — Wikipedia — Google

CAS Number: 477-57-6

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) 6.55 11.53 -14.34 0 8 0 62 622.762 4 ↓
Lo Low (pH 4.5-6) 6.55 14.74 -53.39 1 8 1 63 623.77 4 ↓

Vendor Notes

Note Type Comments Provided By
M.P 219-222 °C Indofine Natural Products
M.P 221-222C Indofine Natural Products
SOLUBILITY Soluble in ether and some other Organic solvents Indofine Natural Products

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 88 0.21 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 670 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 670 0.19 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 670 0.19 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 260 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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