UCSF

ZINC02273180

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 25 Yes

Popular Name: 2-(benzylthio)-4-(2-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(benzylthio)-4-(2-thienyl)-5,6…

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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) 5.84 0.98 -7.41 0 2 0 36 362.523 4 ↓
Lo Low (pH 4.5-6) 5.84 1.1 -35.03 1 2 1 37 363.531 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 2100 0.32 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.32 Binding ≤ 10μM
Z100502-1-O ARO (Anaplastic Thyroid Carcinoma Cells) (cluster #1 Of 1), Other Other 8500 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 2100 0.32 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 1600 0.32 Binding ≤ 10μM
Z100502 Z100502 ARO (Anaplastic Thyroid Carcinoma Cells) 8500 0.28 Functional ≤ 10μM

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

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