UCSF

ZINC56851033

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 29 Yes

Popular Name: (3S)-1-[1-methyl-3-(1-naphthylsulfonyl)indazol-5-yl]pyrrolidin-3-amine (3S)-1-[1-methyl-3-(1-naphthylsu…

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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) 3.06 6.27 -66.3 3 6 1 83 407.519 3 ↓
Hi High (pH 8-9.5) 3.06 5.98 -17.61 2 6 0 81 406.511 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 185 0.33 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 21 0.37 Binding ≤ 10μM
5HT6R-1-E 5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 316 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 185 0.33 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 21.1 0.37 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 185 0.33 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 21.1 0.37 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 316 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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