UCSF

ZINC00896042

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 21 Yes

Popular Name: DNC013758 DNC013758

Find On: PubMed — Wikipedia — Google

CAS Number: 2196-60-3

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) 2.31 3.26 -48.69 4 4 1 66 286.351 3 ↓
Mid Mid (pH 6-8) 2.31 1.99 -8.11 3 4 0 62 285.343 3 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 4OMT_COPJA; 6OMT_COPJA; CNMT_THLFG ChEBI
PUBCHEM_PATENT_ID EP0154035A2; EP0355575A2; EP0355575B1; EP0872903A1; EP0931544A2; US4657861; US4757124; US4758639; US5196164; US5298220; US6096144; US6123943 IBM Patent Data
Patent Database Links EP0931544 ChEBI

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 240 0.44 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2800 0.37 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 130 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 240 0.44 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 130 0.46 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 240 0.44 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 130 0.46 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 2800 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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