UCSF

ZINC40972253

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 22 Yes

Popular Name: N-(2-fluorophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide N-(2-fluorophenyl)-2,3,4,5-tetra…

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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) 2.40 5.3 -80.28 2 4 0 65 320.389 3 ↓
Mid Mid (pH 6-8) 2.40 5.23 -52.11 3 4 1 63 321.397 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 133 0.44 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 75 0.45 Functional ≤ 10μM
5HT2C-1-E 5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic Eukaryotes 197 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 133 0.44 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 133 0.44 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 75 0.45 Functional ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 197 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.