UCSF

ZINC03996039

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 22 No

Popular Name: LS-27995 LS-27995

Find On: PubMed — Wikipedia — Google

CAS Number: 80751-85-5

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) 3.79 6.51 -45.07 3 3 1 45 318.824 1 ↓
Hi High (pH 8-9.5) 3.79 7.41 -64.96 2 3 0 48 317.816 1 ↓
Hi High (pH 8-9.5) 3.79 4.57 -6.31 2 3 0 44 317.816 1 ↓

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 2 0.55 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 1.18 0.57 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 1.18 0.57 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 1.18 0.57 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (s) signalling events

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