UCSF

ZINC02259037

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 23rd, 2005 26 Yes

Popular Name: 2-[(4-fluorophenyl)methylsulfanyl]-4-(2-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-[(4-fluorophenyl)methylsulfany…

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) 6.00 1.72 -7.85 0 2 0 36 380.513 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.29 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 4000 0.29 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 4800 0.29 Binding ≤ 10μM

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

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