UCSF

ZINC13794058

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 30 Yes

Popular Name: N-(4-pyridylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methana N-(4-pyridylmethyl)-1-[(3S)-1-[2…

Find On: PubMed — Wikipedia — Google

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) 1.68 12 -54.18 3 7 1 76 402.526 8 ↓
Mid Mid (pH 6-8) 1.68 10.93 -58.74 3 7 1 79 402.526 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0804434A1; WO1996004274A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.32 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 110 0.32 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 8.5 0.38 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 110 0.32 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 8.5 0.38 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 9.5 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

Rings

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