UCSF

ZINC22778669

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 21 Yes

Popular Name: (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (6S)-6-(4-methylpiperazin-1-yl)-…

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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) 2.87 9.62 -43.76 1 3 1 13 300.451 1 ↓
Mid Mid (pH 6-8) 2.87 7.15 -4.74 0 3 0 11 299.443 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 8 0.54 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2272 0.38 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 216 0.44 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 854 0.40 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 19 0.51 Binding ≤ 10μM
DRD2-20-E Dopamine D2 Receptor (cluster #20 Of 24), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 18.8 0.52 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 139 0.46 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 19 0.51 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 103 0.47 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 9.5 0.53 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 17.5 0.52 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 7.85 0.54 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 7.85 0.54 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 18.8 0.52 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 139 0.46 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 19 0.51 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 103 0.47 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 9.5 0.53 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 2272 0.38 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 17.5 0.52 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 7.85 0.54 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 7.85 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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