UCSF

ZINC13675834

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 Yes

Popular Name: (13bS)-3-chloro-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-2-ol (13bS)-3-chloro-6,8,9,13b-tetrah…

Find On: PubMed — Wikipedia — Google

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) 3.87 8.11 -41.37 2 2 1 25 286.782 0 ↓
Hi High (pH 8-9.5) 3.87 7.38 -47.99 0 2 -1 26 284.766 0 ↓
Mid Mid (pH 6-8) 3.87 9.09 -62.92 1 2 0 27 285.774 0 ↓

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 830 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 830 0.43 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 830 0.43 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.