UCSF

ZINC28823959

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 35 Yes

Popular Name: 4-methyl-3-[[6-methylsulfonyl-7-[2-(morpholinomethyl)thiazol-4-yl]-4-quinolyl]amino]phenol 4-methyl-3-[[6-methylsulfonyl-7-…

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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) 3.26 3.44 -18.22 2 8 0 105 510.641 6 ↓
Lo Low (pH 4.5-6) 3.26 6.18 -97.75 4 8 2 107 512.657 6 ↓
Lo Low (pH 4.5-6) 3.26 3.84 -52.8 3 8 1 106 511.649 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 34 0.30 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 34 0.30 Binding ≤ 10μM

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

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