UCSF

ZINC66166912

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 32 No

Popular Name: 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(2-morpholinoethoxy)phenyl]urea 1-[4-[bis(2-chloroethyl)amino]ph…

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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) 4.39 8.04 -13.67 2 7 0 66 481.424 11 ↓
Mid Mid (pH 6-8) 4.39 10.34 -45.35 3 7 1 67 482.432 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-7-O CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other Other 840 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 350 0.28 Functional ≤ 10μM

Rings

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

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