UCSF

ZINC22778615

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 23 Yes

Popular Name: (6S)-8-chloro-6-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (6S)-8-chloro-6-(4-methyl-1,4-di…

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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) 3.79 10.8 -39.33 1 3 1 13 348.923 1 ↓
Hi High (pH 8-9.5) 3.79 9.9 -37.6 1 3 1 13 348.923 1 ↓
Hi High (pH 8-9.5) 3.79 8.61 -3.66 0 3 0 11 347.915 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.47 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.44 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 53 0.44 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 30 0.46 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 58 0.44 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 16 0.47 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 53 0.44 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 30 0.46 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 58 0.44 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 16 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

Rings

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

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