UCSF

ZINC49679580

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 42 No

Popular Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-isopropylpiperazin-1-yl)-1-oxo-isoindolin-2-yl]butyl]thiophe 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) 3.99 11.86 -52.69 2 9 1 93 613.826 12 ↓
Mid Mid (pH 6-8) 3.99 9.71 -16.12 1 9 0 91 612.818 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 0.28 Binding ≤ 10μM
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 53 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 4 0.28 Binding ≤ 1μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 4 0.28 Binding ≤ 10μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 53 0.24 Functional ≤ 10μM
UR2R_RAT P49684 Urotensin II Receptor, Rat 3 0.28 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% )