UCSF

ZINC02039743

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 17 No

Popular Name: 4'-(Bis(2-chloroethyl)amino)acetanilide; Acetamide, N-(4-(bis(2-chloroethyl)amino)phenyl)-; Acetanilide, 4'-(bis(2-chloroethyl)amino)-; Acetyl-N-(p-aminophenyl)-nitrogen mustard; BRN 2131179; LS-10479; Lonin 3; N-(4-(Bis(2-chloroethyl)amino)phenyl)acetami 4'-(Bis(2-chloroethyl)amino)acet…

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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) 2.47 6.9 -9.54 1 3 0 32 275.179 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 8200 0.42 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 100 0.58 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 3100 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80667 Z80667 AA8 3100 0.45 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 8200 0.42 Functional ≤ 10μM
Z80578 Z80578 UV4 100 0.58 Functional ≤ 10μM

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