UCSF

ZINC52956356

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2010 41 No

Popular Name: N-[2-[(1R)-1-[2-(2,5-difluorophenyl)ethyl]-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl]ethyl]-N'-(2-methyl-4-quinolinyl)-Urea N-[2-[(1R)-1-[2-(2,5-difluorophe…

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CAS Number: 928209-11-4

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) 5.92 13.81 -101.52 4 7 2 78 562.661 9 ↓
Hi High (pH 8-9.5) 5.92 12.2 -37.03 3 7 1 77 561.653 9 ↓
Hi High (pH 8-9.5) 5.92 11.82 -18.86 2 7 0 76 560.645 9 ↓
Mid Mid (pH 6-8) 6.10 13.3 -109.58 4 7 2 82 562.661 8 ↓
Mid Mid (pH 6-8) 5.92 13.43 -65.74 3 7 1 77 561.653 9 ↓

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 67 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 67 0.24 Binding ≤ 1μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 67 0.24 Binding ≤ 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% )

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