UCSF

ZINC27564308

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 24 No

Popular Name: 4-Piperidinone, 1-benzyl-3-(1H-indol-3-ylmethyl)-; BRN 0831147; ICIG 864; LS-117216; N-Benzyl-3-(3'-indolyl)methyl-4-piperidone 4-Piperidinone, 1-benzyl-3-(1H-i…

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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) 3.37 11.74 -48.54 2 3 1 37 319.428 4 ↓
Hi High (pH 8-9.5) 3.37 9.47 -7.35 1 3 0 36 318.42 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.30 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 6800 0.30 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 10000 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

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