UCSF

ZINC66058929

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 32 Yes

Popular Name: 4-[(1S)-1-[[1-[(2-bromo-4-chloro-phenyl)methyl]indoline-7-carbonyl]amino]ethyl]benzoic 4-[(1S)-1-[[1-[(2-bromo-4-chloro…

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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) 5.86 13.14 -49.95 1 5 -1 72 512.811 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 2 0.38 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 2.3 0.38 Binding ≤ 1μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 2.3 0.38 Binding ≤ 10μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 8.3 0.35 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.