UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 560 0.40 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
DRD2-19-E Dopamine D2 Receptor (cluster #19 Of 24), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM

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) 3.89 11.6 -46.85 1 2 1 17 307.442 3
Hi High (pH 8-9.5) 3.89 9.26 -8.06 0 2 0 16 306.434 3

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 63 0.28 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
DRD2-19-E Dopamine D2 Receptor (cluster #19 Of 24), Eukaryotic Eukaryotes 2512 0.22 Binding ≤ 10μM

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) 4.87 13.41 -63.64 1 7 1 74 499.664 6
Hi High (pH 8-9.5) 4.87 11.36 -18.66 0 7 0 73 498.656 6
Lo Low (pH 4.5-6) 4.87 13.78 -97.28 2 7 2 75 500.672 6

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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 1), Eukaryotic Eukaryotes 295 0.65 Functional ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 30 0.75 Functional ≤ 10μM
DRD2-19-E Dopamine D2 Receptor (cluster #19 Of 24), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM

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) 0.49 -0.55 -70.18 4 4 0 84 210.258 2
Mid Mid (pH 6-8) 0.94 -2.31 -63.5 4 4 0 84 210.258 2