UCSF

ZINC43204087

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 41 No

Popular Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-oxo-isoindolin-2-yl]butyl]thiophene-2 N-[(4R)-4-(3,4-dimethoxyphenyl)-…

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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) 3.69 11.35 -54.1 2 9 1 93 599.799 12 ↓
Mid Mid (pH 6-8) 3.70 9.15 -16.11 1 9 0 91 598.791 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.29 Binding ≤ 10μM
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 4 0.29 Binding ≤ 1μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 4 0.29 Binding ≤ 10μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 8 0.28 Functional ≤ 10μM
UR2R_RAT P49684 Urotensin II Receptor, Rat 1 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

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