UCSF

ZINC13684091

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 Yes

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) 5.02 8.7 -43.59 2 2 1 25 337.27 0
Hi High (pH 8-9.5) 5.02 8.27 -40.74 0 2 -1 26 335.254 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 3 0.54 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.53 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.47 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 3.2 0.54 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 88 0.45 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 3.2 0.54 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 88 0.45 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 3.8 0.54 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 37.5 0.47 Functional ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 1.2 0.57 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% )

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