UCSF

ZINC66058931

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 30 Yes

Popular Name: 4-[(1S)-1-[[1-(3-pyridylmethyl)indoline-7-carbonyl]amino]ethyl]benzoic 4-[(1S)-1-[[1-(3-pyridylmethyl)i…

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) 3.21 11.09 -54.36 1 6 -1 85 400.458 6 ↓
Lo Low (pH 4.5-6) 3.21 11.55 -71.86 2 6 0 87 401.466 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 76 0.33 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 258 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 76 0.33 Binding ≤ 1μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 76 0.33 Binding ≤ 10μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 258 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Prostanoid ligand receptors

Rings

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

No pre-computed analogs available. Try a structural similarity search.