UCSF

ZINC22778610

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 24 Yes

Popular Name: 4-amino-5-chloro-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2,3-dihydrobenzofuran-7-carboxamide 4-amino-5-chloro-N-[(6R)-1-ethyl…

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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) 2.01 4.56 -42.73 4 6 1 72 353.874 3 ↓
Hi High (pH 8-9.5) 2.01 2.22 -12.63 3 6 0 71 352.866 3 ↓
Hi High (pH 8-9.5) 2.01 4.25 -42.9 4 6 1 72 353.874 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 637 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 637 0.36 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.7 0.49 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.7 0.49 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 637 0.36 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.7 0.49 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.7 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Rings

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

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