UCSF

ZINC13823820

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 16 No

Popular Name: 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3-ethyl-3,4-dihydro- (9CI) 1H-2-Benzopyran-5,6-diol, 1-(ami…

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CAS Number: 769889-24-9

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) 0.78 -0.62 -50.51 5 4 1 77 224.28 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4963568 IBM Patent Data

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 1760 0.50 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 232 0.58 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5130 0.46 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3530 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 167 0.59 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 167 0.59 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 3530 0.48 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 142 0.60 Functional ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 5130 0.46 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.