UCSF

ZINC13798782

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 37 No

Popular Name: 1-isopropyl-3-[3-[[(3R)-3-[(N-methyl-N'-phenyl-carbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepi 1-isopropyl-3-[3-[[(3R)-3-[(N-me…

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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) 4.59 11.64 -17.63 4 8 0 98 498.631 8 ↓
Mid Mid (pH 6-8) 4.59 12.6 -35.24 5 8 1 99 499.639 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 15 0.30 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 15 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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