UCSF

ZINC03811327

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 25 Yes

Popular Name: MI) MI)

Find On: PubMed — Wikipedia — Google

CAS Numbers: 18016-80-3 , 37686-84-3

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) 3.17 9.85 -41.43 3 5 1 53 341.479 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0159522A1; EP0190534A1; EP0207882A2; EP0207882B1; EP0208417A2; EP0217735A2; EP0231151A2; EP0373658A2; EP0524987A1; EP0538433A1; EP0664704B1; EP0737066A1; EP0754006A1; EP0850050B1; EP0900567A2; EP0900568A2; EP0954314A1; EP1021204A2; EP1027011A1; EP102705 IBM Patent Data
PUBCHEM_PATENT_ID US4731367; US4847262 IBM Patent Data

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 25 0.43 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 69 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.29 Functional ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 69 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 4 0.47 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 25 0.43 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 69 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 4 0.47 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 25 0.43 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 630.957344 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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