UCSF

ZINC58541367

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 39 Yes

Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-c 1-[3-[2-(cyclohexylamino)-4-pyri…

Find On: PubMed — Wikipedia — Google

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) 4.20 13.26 -50.19 3 8 1 87 528.725 8 ↓
Mid Mid (pH 6-8) 4.20 13.74 -83.79 4 8 2 89 529.733 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 Binding ≤ 10μM

Rings

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

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