UCSF

ZINC12356413

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 31 Yes

Popular Name: 1H-Indole-7-carboxamide, N-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]-2,3-dihydro- 1H-Indole-7-carboxamide, N-[4-[4…

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CAS Number: 161940-18-7

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) 3.65 -6.02 -52.2 3 6 1 62 436.605 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 34 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 34 0.34 Binding ≤ 1μM
5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 4.3 0.38 Binding ≤ 1μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 3.4 0.38 Binding ≤ 1μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 3.4 0.38 Binding ≤ 1μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 3.4 0.38 Binding ≤ 1μM
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 34 0.34 Binding ≤ 10μM
5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 4.3 0.38 Binding ≤ 10μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 3.4 0.38 Binding ≤ 10μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 3.4 0.38 Binding ≤ 10μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 3.4 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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