UCSF

ZINC45355965

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 27 Yes

Popular Name: 1-[3-(1-naphthylsulfonyl)-1H-indazol-5-yl]azetidin-3-amine 1-[3-(1-naphthylsulfonyl)-1H-ind…

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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) 2.72 4.51 -61.88 4 6 1 94 379.465 3 ↓
Hi High (pH 8-9.5) 2.72 4.06 -17.07 3 6 0 92 378.457 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 98 0.36 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 97.9 0.36 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 3.55 0.44 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 97.9 0.36 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 3.55 0.44 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 16.5 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
G alpha (s) signalling events
Serotonin receptors

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