UCSF

ZINC02530683

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 23 No

Popular Name: LS-191045 LS-191045

Find On: PubMed — Wikipedia — Google

CAS Number: 139689-19-3

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) 4.14 7.4 -41.65 3 3 1 45 375.286 3 ↓
Hi High (pH 8-9.5) 4.14 8.31 -60.07 2 3 0 48 374.278 3 ↓
Mid Mid (pH 6-8) 4.14 7.06 -6.77 2 3 0 44 374.278 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 701 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 5 0.51 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 10.1 0.49 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 701 0.37 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 19 0.47 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 5 0.51 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 10.1 0.49 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 19 0.47 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 701 0.37 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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